Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H O N F
POSCAR found : 5 types and 235 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 90 x 90 x 96...
creating 32 CUFFT plans with grid size 90 x 90 x 96...
creating 32 CUFFT plans with grid size 90 x 90 x 96...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.524144785077E+04 0.52414E+04 -0.40855E+05 9186 0.118E+03
DAV: 2 -0.115646903893E+04 -0.63979E+04 -0.61740E+04 11307 0.317E+02
DAV: 3 -0.167849266943E+04 -0.52202E+03 -0.51671E+03 10515 0.964E+01
DAV: 4 -0.169023984917E+04 -0.11747E+02 -0.11701E+02 11046 0.150E+01
DAV: 5 -0.169058858024E+04 -0.34873E+00 -0.34825E+00 11064 0.242E+00 0.670E+01
DAV: 6 -0.158894400428E+04 0.10164E+03 -0.21437E+02 10281 0.214E+01 0.356E+01
DAV: 7 -0.157439207302E+04 0.14552E+02 -0.73000E+01 10704 0.125E+01 0.178E+01
DAV: 8 -0.157200347202E+04 0.23886E+01 -0.14748E+01 10902 0.632E+00 0.102E+01
DAV: 9 -0.157259266432E+04 -0.58919E+00 -0.33497E+01 11064 0.330E+00 0.526E+00
DAV: 10 -0.157210156957E+04 0.49109E+00 -0.71652E-01 10794 0.178E+00 0.305E+00
DAV: 11 -0.157173687806E+04 0.36469E+00 -0.49472E-01 11001 0.155E+00 0.165E+00
DAV: 12 -0.157166712953E+04 0.69749E-01 -0.37791E-01 10893 0.806E-01 0.135E+00
DAV: 13 -0.157175704830E+04 -0.89919E-01 -0.14599E+00 11739 0.565E-01 0.171E+00
DAV: 14 -0.157168567496E+04 0.71373E-01 -0.45746E-02 10353 0.339E-01 0.142E+00
DAV: 15 -0.157176235503E+04 -0.76680E-01 -0.15562E+00 11919 0.503E-01 0.639E+00
DAV: 16 -0.157164343227E+04 0.11892E+00 -0.19266E+00 10371 0.393E-01 0.153E+00
DAV: 17 -0.157165546130E+04 -0.12029E-01 -0.69874E-02 9552 0.198E-01 0.217E-01
DAV: 18 -0.157165987308E+04 -0.44118E-02 -0.35323E-02 10614 0.776E-02 0.102E+00
DAV: 19 -0.157165472013E+04 0.51530E-02 -0.97051E-03 10209 0.608E-02 0.545E-01
DAV: 20 -0.157165448601E+04 0.23412E-03 -0.10950E-02 10974 0.483E-02 0.186E-01
DAV: 21 -0.157165512610E+04 -0.64010E-03 -0.92542E-04 9750 0.344E-02 0.219E-02
DAV: 22 -0.157165515201E+04 -0.25908E-04 -0.23606E-04 10299 0.112E-02 0.116E-01
DAV: 23 -0.157165515595E+04 -0.39341E-05 -0.43816E-05 6564 0.651E-03
1 F= -.15716552E+04 E0= -.15716552E+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 -0.157165509882E+04 0.57122E-04 -0.11551E-03 12423 0.940E-03
DAV: 2 -0.157165509931E+04 -0.48704E-06 -0.48703E-06 10254 0.280E-03
DAV: 3 -0.157165509932E+04 -0.58790E-08 -0.58904E-08 7590 0.313E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.404771792485E+04 -0.40477E+04 -0.12091E+03 23973 0.110E+02
RMM: 2 -0.328317092297E+04 0.76455E+03 -0.50949E+02 15497 0.287E+01
RMM: 3 -0.329073435195E+04 -0.75634E+01 -0.20207E+01 15748 0.499E+00
RMM: 4 -0.329130369396E+04 -0.56934E+00 -0.10026E+00 16320 0.109E+00
RMM: 5 -0.329133037134E+04 -0.26677E-01 -0.93579E-02 16256 0.274E-01
RMM: 6 -0.329133340042E+04 -0.30291E-02 -0.86015E-03 16549 0.766E-02
RMM: 7 -0.329133363940E+04 -0.23897E-03 -0.31644E-03 16994 0.323E-02
RMM: 8 -0.329133368457E+04 -0.45170E-04 -0.23447E-03 17597 0.232E-02
RMM: 9 -0.329133367703E+04 0.75386E-05 -0.22517E-03 17687 0.217E-02
RMM: 10 -0.329133369200E+04 -0.14974E-04 -0.18929E-03 17823 0.216E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.417184490866E+04 -0.41718E+04 -0.20216E+03 24518 0.111E+02
RMM: 2 -0.328271722301E+04 0.88913E+03 -0.54201E+02 15531 0.297E+01
RMM: 3 -0.329102639659E+04 -0.83092E+01 -0.23073E+01 15843 0.525E+00
RMM: 4 -0.329167880928E+04 -0.65241E+00 -0.11097E+00 16302 0.113E+00
RMM: 5 -0.329170863618E+04 -0.29827E-01 -0.10719E-01 16276 0.287E-01
RMM: 6 -0.329171218618E+04 -0.35500E-02 -0.90272E-03 16602 0.799E-02
RMM: 7 -0.329171248601E+04 -0.29983E-03 -0.31313E-03 17015 0.338E-02
RMM: 8 -0.329171253730E+04 -0.51287E-04 -0.26228E-03 17614 0.242E-02
RMM: 9 -0.329171251748E+04 0.19817E-04 -0.21632E-03 17740 0.226E-02
RMM: 10 -0.329171253203E+04 -0.14550E-04 -0.23089E-03 17820 0.224E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.423783917117E+04 -0.42378E+04 -0.25178E+03 24707 0.111E+02
RMM: 2 -0.328376984936E+04 0.95407E+03 -0.57625E+02 15489 0.307E+01
RMM: 3 -0.329297912411E+04 -0.92093E+01 -0.25578E+01 15803 0.544E+00
RMM: 4 -0.329371505490E+04 -0.73593E+00 -0.12017E+00 16307 0.116E+00
RMM: 5 -0.329374727680E+04 -0.32222E-01 -0.11327E-01 16197 0.293E-01
RMM: 6 -0.329375104462E+04 -0.37678E-02 -0.82757E-03 16546 0.808E-02
RMM: 7 -0.329375133083E+04 -0.28621E-03 -0.21564E-03 17007 0.338E-02
RMM: 8 -0.329375136161E+04 -0.30783E-04 -0.10481E-03 17592 0.242E-02
RMM: 9 -0.329375136555E+04 -0.39325E-05 -0.91234E-04 17708 0.227E-02
RMM: 10 -0.329375136822E+04 -0.26771E-05 -0.13379E-03 17887 0.225E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152088148877E+02 -0.15209E+02 -0.66114E+01 17386 0.403E+00
RMM: 2 -0.265798835312E+02 -0.11371E+02 -0.62561E-01 15215 0.905E-01
RMM: 3 -0.265936189849E+02 -0.13735E-01 -0.24758E-02 15865 0.135E-01
RMM: 4 -0.265944095133E+02 -0.79053E-03 -0.14577E-03 16056 0.303E-02
RMM: 5 -0.265944458352E+02 -0.36322E-04 -0.16536E-04 15423 0.781E-03
RMM: 6 -0.265944473009E+02 -0.14656E-05 -0.16908E-05 14312 0.266E-03
change of polarisation eV/A/(eV/A) component 1 : 53.189 5.947 105.703
dielectric tensor component 1 : 4.854 0.431 7.658
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151811300086E+02 -0.15181E+02 -0.64994E+01 17515 0.409E+00
RMM: 2 -0.189375634642E+02 -0.37564E+01 -0.65889E-01 15258 0.920E-01
RMM: 3 -0.189500247829E+02 -0.12461E-01 -0.24298E-02 15849 0.137E-01
RMM: 4 -0.189508358162E+02 -0.81103E-03 -0.13091E-03 16074 0.308E-02
RMM: 5 -0.189508856433E+02 -0.49827E-04 -0.12862E-04 15354 0.789E-03
RMM: 6 -0.189508903018E+02 -0.46585E-05 -0.15796E-05 14351 0.270E-03
change of polarisation eV/A/(eV/A) component 2 : 5.947 37.902 5.795
dielectric tensor component 2 : 0.431 3.746 0.420
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.232549685876E+02 -0.23255E+02 -0.13189E+02 17416 0.427E+00
RMM: 2 -0.347641449433E+03 -0.32439E+03 -0.10128E+00 15330 0.938E-01
RMM: 3 -0.347655558705E+03 -0.14109E-01 -0.98507E-02 15850 0.142E-01
RMM: 4 -0.347652615652E+03 0.29431E-02 -0.25314E-02 16084 0.324E-02
RMM: 5 -0.347651105689E+03 0.15100E-02 -0.78520E-03 15299 0.845E-03
RMM: 6 -0.347650558580E+03 0.54711E-03 -0.21391E-03 14394 0.288E-03
RMM: 7 -0.347650389446E+03 0.16913E-03 -0.42837E-04 14004 0.167E-03
RMM: 8 -0.347650353435E+03 0.36011E-04 -0.62875E-05 14101 0.145E-03
RMM: 9 -0.347650346618E+03 0.68167E-05 -0.21584E-05 14096 0.141E-03
change of polarisation eV/A/(eV/A) component 3 : 105.702 5.796 695.301
dielectric tensor component 3 : 7.658 0.420 51.374
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152088148877E+02 -0.15209E+02 -0.66114E+01 17386 0.403E+00
RMM: 2 -0.265798835312E+02 -0.11371E+02 -0.62561E-01 15215 0.905E-01 0.646E+01
RMM: 3 -0.572241899525E+04 -0.56958E+04 -0.27184E+02 16421 0.145E+01 0.180E+03
RMM: 4 0.143525462675E+04 0.71577E+04 -0.49617E+02 17435 0.271E+01 0.107E+02
RMM: 5 0.417218336689E+02 -0.13935E+04 -0.12384E+02 13580 0.163E+01 0.382E+01
RMM: 6 -0.120684971543E+02 -0.53790E+02 -0.13943E+01 14422 0.756E+00 0.354E+00
RMM: 7 -0.126243125914E+02 -0.55582E+00 -0.24342E+00 15012 0.168E+00 0.540E+00
RMM: 8 -0.124723938033E+02 0.15192E+00 -0.11340E+00 15931 0.348E-01 0.753E-01
RMM: 9 -0.124206766348E+02 0.51717E-01 -0.11484E+00 15520 0.266E-01 0.229E-01
RMM: 10 -0.124091679313E+02 0.11509E-01 -0.11264E+00 16344 0.703E-02 0.133E-01
RMM: 11 -0.124183995852E+02 -0.92317E-02 -0.11958E+00 16104 0.399E-02 0.155E-01
RMM: 12 -0.124217160659E+02 -0.33165E-02 -0.12388E+00 16714 0.189E-02 0.248E-02
RMM: 13 -0.124205372346E+02 0.11788E-02 -0.12326E+00 16616 0.136E-02 0.363E-02
RMM: 14 -0.124186959703E+02 0.18413E-02 -0.12043E+00 17320 0.964E-03 0.777E-03
RMM: 15 -0.124169336721E+02 0.17623E-02 -0.11883E+00 18090 0.742E-03 0.556E-03
RMM: 16 -0.124164722023E+02 0.46147E-03 -0.11821E+00 18257 0.678E-03 0.443E-03
RMM: 17 -0.124169525185E+02 -0.48032E-03 -0.11869E+00 17873 0.658E-03 0.675E-04
RMM: 18 -0.124171658461E+02 -0.21333E-03 -0.11887E+00 17726 0.653E-03 0.872E-04
RMM: 19 -0.124164177599E+02 0.74809E-03 -0.11814E+00 18125 0.652E-03 0.689E-04
RMM: 20 -0.124173695621E+02 -0.95180E-03 -0.11909E+00 18294 0.651E-03 0.936E-05
RMM: 21 -0.124176517368E+02 -0.28217E-03 -0.11940E+00 18538 0.651E-03 0.541E-05
RMM: 22 -0.124167295882E+02 0.92215E-03 -0.11847E+00 18777 0.650E-03 0.457E-05
RMM: 23 -0.124180484439E+02 -0.13189E-02 -0.11978E+00 18972 0.650E-03 0.318E-05
RMM: 24 -0.124171798571E+02 0.86859E-03 -0.11893E+00 19080 0.650E-03 0.255E-05
RMM: 25 -0.124170002437E+02 0.17961E-03 -0.11871E+00 19205 0.650E-03 0.206E-05
RMM: 26 -0.124178508519E+02 -0.85061E-03 -0.11959E+00 19297 0.650E-03 0.188E-05
RMM: 27 -0.124173765834E+02 0.47427E-03 -0.11908E+00 19398 0.650E-03 0.169E-05
RMM: 28 -0.124173290241E+02 0.47559E-04 -0.11907E+00 19473 0.650E-03 0.175E-05
change of polarisation eV/A/(eV/A) component 1 : 26.461 1.641 6.525
dielectric tensor component 1 : 2.917 0.119 0.473
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151811300086E+02 -0.15181E+02 -0.64994E+01 17515 0.409E+00
RMM: 2 -0.189375634642E+02 -0.37564E+01 -0.65889E-01 15258 0.920E-01 0.105E+01
RMM: 3 -0.262895975156E+02 -0.73520E+01 -0.90946E+00 15735 0.290E+00 0.828E+01
RMM: 4 -0.123438618090E+02 0.13946E+02 -0.22300E+00 15215 0.244E+00 0.241E+01
RMM: 5 -0.137188407666E+02 -0.13750E+01 -0.16187E+00 15467 0.253E+00 0.391E+00
RMM: 6 -0.131790261457E+02 0.53981E+00 -0.47114E-01 15613 0.732E-01 0.146E+00
RMM: 7 -0.130468887823E+02 0.13214E+00 -0.24422E-02 15947 0.242E-01 0.539E-01
RMM: 8 -0.130057004000E+02 0.41188E-01 0.20269E-02 15758 0.137E-01 0.218E-01
RMM: 9 -0.129887159981E+02 0.16984E-01 0.25132E-02 16096 0.710E-02 0.111E-01
RMM: 10 -0.129878939090E+02 0.82209E-03 0.19498E-02 16241 0.393E-02 0.608E-02
RMM: 11 -0.129893413048E+02 -0.14474E-02 0.15941E-02 16510 0.165E-02 0.392E-02
RMM: 12 -0.129898547366E+02 -0.51343E-03 0.23117E-02 16672 0.112E-02 0.129E-02
RMM: 13 -0.129901003989E+02 -0.24566E-03 0.28016E-02 17457 0.654E-03 0.845E-03
RMM: 14 -0.129907875441E+02 -0.68715E-03 0.29327E-02 17799 0.508E-03 0.274E-03
RMM: 15 -0.129916970502E+02 -0.90951E-03 0.18284E-02 18177 0.422E-03 0.117E-03
RMM: 16 -0.129914894640E+02 0.20759E-03 0.16124E-02 17787 0.400E-03 0.601E-04
RMM: 17 -0.129917890589E+02 -0.29959E-03 0.11623E-02 17714 0.392E-03 0.309E-04
RMM: 18 -0.129920093653E+02 -0.22031E-03 0.90738E-03 17846 0.390E-03 0.135E-04
RMM: 19 -0.129918430908E+02 0.16627E-03 0.10440E-02 18072 0.389E-03 0.665E-05
RMM: 20 -0.129919147602E+02 -0.71669E-04 0.10028E-02 18293 0.389E-03 0.376E-05
RMM: 21 -0.129920759682E+02 -0.16121E-03 0.81475E-03 18513 0.389E-03 0.225E-05
RMM: 22 -0.129918891199E+02 0.18685E-03 0.10291E-02 18675 0.388E-03 0.161E-05
RMM: 23 -0.129918091299E+02 0.79990E-04 0.10733E-02 18825 0.388E-03 0.111E-05
RMM: 24 -0.129918659931E+02 -0.56863E-04 0.10347E-02 18941 0.388E-03 0.120E-05
RMM: 25 -0.129916798089E+02 0.18618E-03 0.11930E-02 19077 0.388E-03 0.863E-06
change of polarisation eV/A/(eV/A) component 2 : 1.648 27.591 -0.397
dielectric tensor component 2 : 0.119 2.999 -0.029
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.232549686049E+02 -0.23255E+02 -0.13189E+02 17416 0.427E+00
RMM: 2 -0.347641449431E+03 -0.32439E+03 -0.10128E+00 15330 0.938E-01 0.413E+02
RMM: 3 -0.239994526574E+06 -0.23965E+06 -0.17166E+04 23200 0.914E+01 0.117E+04
RMM: 4 0.610745990375E+05 0.30107E+06 -0.17142E+04 24776 0.122E+02 0.690E+02
RMM: 5 0.267525674823E+04 -0.58399E+05 -0.70456E+02 19691 0.534E+01 0.205E+02
RMM: 6 0.197682001315E+01 -0.26733E+04 -0.23237E+02 17000 0.234E+01 0.909E+01
RMM: 7 -0.315686903605E+02 -0.33546E+02 -0.22115E+01 15062 0.906E+00 0.364E+01
RMM: 8 -0.286584488017E+02 0.29102E+01 -0.41068E+00 15724 0.149E+00 0.221E+01
RMM: 9 -0.277125200034E+02 0.94593E+00 -0.16935E+00 15639 0.561E-01 0.708E+00
RMM: 10 -0.277520089661E+02 -0.39489E-01 -0.35793E+00 15523 0.593E-01 0.404E+00
RMM: 11 -0.277976365276E+02 -0.45628E-01 -0.24609E+00 15669 0.474E-01 0.283E+00
RMM: 12 -0.278522357577E+02 -0.54599E-01 -0.26405E+00 15986 0.128E-01 0.396E-01
RMM: 13 -0.279017426114E+02 -0.49507E-01 -0.30420E+00 15880 0.816E-02 0.112E-01
RMM: 14 -0.279307537827E+02 -0.29011E-01 -0.33717E+00 16347 0.401E-02 0.272E-02
RMM: 15 -0.279231846458E+02 0.75691E-02 -0.33036E+00 17411 0.168E-02 0.161E-02
RMM: 16 -0.279260965644E+02 -0.29119E-02 -0.33446E+00 17451 0.122E-02 0.188E-02
RMM: 17 -0.279272880585E+02 -0.11915E-02 -0.33557E+00 18579 0.949E-03 0.171E-02
RMM: 18 -0.279247694017E+02 0.25187E-02 -0.33338E+00 18645 0.879E-03 0.188E-03
RMM: 19 -0.279283299016E+02 -0.35605E-02 -0.33707E+00 18351 0.866E-03 0.976E-04
RMM: 20 -0.279255414014E+02 0.27885E-02 -0.33414E+00 18500 0.854E-03 0.418E-04
RMM: 21 -0.279233012822E+02 0.22401E-02 -0.33192E+00 18556 0.851E-03 0.140E-03
RMM: 22 -0.279274020945E+02 -0.41008E-02 -0.33590E+00 18827 0.850E-03 0.475E-04
RMM: 23 -0.279263392669E+02 0.10628E-02 -0.33488E+00 19109 0.849E-03 0.136E-04
RMM: 24 -0.279228152080E+02 0.35241E-02 -0.33123E+00 19383 0.849E-03 0.637E-05
RMM: 25 -0.279258210317E+02 -0.30058E-02 -0.33439E+00 19581 0.848E-03 0.799E-05
RMM: 26 -0.279278023099E+02 -0.19813E-02 -0.33626E+00 19797 0.848E-03 0.696E-05
RMM: 27 -0.279239246999E+02 0.38776E-02 -0.33245E+00 19943 0.848E-03 0.616E-05
RMM: 28 -0.279236090585E+02 0.31564E-03 -0.33209E+00 20037 0.848E-03 0.536E-05
RMM: 29 -0.279277871642E+02 -0.41781E-02 -0.33630E+00 20156 0.848E-03 0.557E-05
RMM: 30 -0.279254437148E+02 0.23434E-02 -0.33390E+00 20238 0.848E-03 0.512E-05
change of polarisation eV/A/(eV/A) component 3 : 6.506 -0.439 57.992
dielectric tensor component 3 : 0.471 -0.032 5.202
Linear response DOF= 705
Linear response progress:
Degree of freedom: 1/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141214232386E+00 -0.14121E+00 0.29735E-02 25035 0.313E-01
RMM: 2 -0.120900318652E+00 0.20314E-01 -0.98908E-03 15124 0.864E-02 0.261E-01
RMM: 3 -0.118964515532E+00 0.19358E-02 -0.23609E-03 15461 0.344E-02 0.144E-01
RMM: 4 -0.122563087019E+00 -0.35986E-02 -0.75000E-04 15678 0.244E-02 0.160E+00
RMM: 5 -0.116859227516E+00 0.57039E-02 -0.66553E-04 15605 0.516E-02 0.127E-01
RMM: 6 -0.117716042800E+00 -0.85682E-03 -0.33689E-04 14973 0.417E-02 0.275E-02
RMM: 7 -0.117735048717E+00 -0.19006E-04 -0.20553E-05 14455 0.780E-03 0.101E-02
RMM: 8 -0.117748259172E+00 -0.13210E-04 -0.21554E-06 15868 0.132E-03 0.244E-03
RMM: 9 -0.117752896267E+00 -0.46371E-05 -0.61116E-07 15787 0.668E-04 0.138E-03
first order change of Fermi-energy 1.180587004354638E-002
force on displaced ion 1 direction 1 : -70.167 14.813 -20.850
Born effective charge ion 1 direction 1 : -0.024 0.115 0.263
Linear response progress:
Degree of freedom: 2/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115332938657E+00 -0.11533E+00 -0.97694E-04 21722 0.242E-01
RMM: 2 -0.109508395039E+00 0.58245E-02 -0.56052E-03 14819 0.580E-02 0.211E-01
RMM: 3 -0.108134094661E+00 0.13743E-02 -0.10819E-03 15469 0.238E-02 0.110E-01
RMM: 4 -0.108584327270E+00 -0.45023E-03 -0.48349E-04 15609 0.173E-02 0.823E-01
RMM: 5 -0.107077745237E+00 0.15066E-02 -0.17975E-04 15450 0.266E-02 0.881E-02
RMM: 6 -0.107294564764E+00 -0.21682E-03 -0.10126E-04 14677 0.226E-02 0.161E-02
RMM: 7 -0.107351317241E+00 -0.56752E-04 -0.64678E-06 14388 0.361E-03 0.637E-03
RMM: 8 -0.107369849589E+00 -0.18532E-04 -0.44969E-07 15973 0.602E-04 0.145E-03
RMM: 9 -0.107375959564E+00 -0.61100E-05 -0.14631E-07 15664 0.361E-04 0.500E-04
first order change of Fermi-energy -1.489363399566068E-002
force on displaced ion 1 direction 2 : 14.810 -19.884 -9.723
Born effective charge ion 1 direction 2 : -0.031 -0.199 -0.178
Linear response progress:
Degree of freedom: 3/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145273446650E+00 -0.14527E+00 0.77944E-04 24936 0.307E-01
RMM: 2 -0.122272892762E+00 0.23001E-01 -0.10218E-02 15046 0.905E-02 0.287E-01
RMM: 3 -0.119213351020E+00 0.30595E-02 -0.47622E-03 15039 0.454E-02 0.140E-01
RMM: 4 -0.119466087764E+00 -0.25274E-03 -0.52314E-04 15501 0.181E-02 0.744E-01
RMM: 5 -0.118303049773E+00 0.11630E-02 -0.16619E-04 15173 0.246E-02 0.212E-01
RMM: 6 -0.118059512802E+00 0.24354E-03 -0.19931E-04 14646 0.262E-02 0.191E-02
RMM: 7 -0.118024221670E+00 0.35291E-04 -0.74599E-06 15530 0.257E-03 0.789E-03
RMM: 8 -0.118041884340E+00 -0.17663E-04 -0.10821E-06 15556 0.100E-03 0.276E-03
RMM: 9 -0.118055832437E+00 -0.13948E-04 -0.47721E-07 15924 0.521E-04 0.116E-03
RMM: 10 -0.118055303386E+00 0.52905E-06 -0.15407E-07 16161 0.184E-04 0.297E-04
first order change of Fermi-energy 3.287227127923842E-003
force on displaced ion 1 direction 3 : -20.856 -9.727 -56.963
Born effective charge ion 1 direction 3 : 0.096 -0.145 -0.406
Linear response progress:
Degree of freedom: 4/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113422123327E+00 -0.11342E+00 0.51898E-04 20996 0.214E-01
RMM: 2 -0.108715313698E+00 0.47068E-02 -0.50951E-03 14592 0.487E-02 0.225E-01
RMM: 3 -0.107281038146E+00 0.14343E-02 -0.11342E-03 14631 0.230E-02 0.123E-01
RMM: 4 -0.111733450333E+00 -0.44524E-02 -0.68369E-04 15587 0.206E-02 0.171E+00
RMM: 5 -0.105189698875E+00 0.65438E-02 -0.78608E-04 15826 0.549E-02 0.108E-01
RMM: 6 -0.106401114452E+00 -0.12114E-02 -0.32136E-04 15051 0.424E-02 0.277E-02
RMM: 7 -0.106490902556E+00 -0.89788E-04 -0.20875E-05 14416 0.909E-03 0.886E-03
RMM: 8 -0.106506881676E+00 -0.15979E-04 -0.11320E-06 15385 0.145E-03 0.361E-03
RMM: 9 -0.106516017091E+00 -0.91354E-05 -0.28865E-07 15729 0.654E-04 0.631E-04
first order change of Fermi-energy 2.054906064541395E-003
force on displaced ion 2 direction 1 : -22.730 25.137 -7.613
Born effective charge ion 2 direction 1 : -0.019 -0.095 0.017
Linear response progress:
Degree of freedom: 5/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140447335232E+00 -0.14045E+00 0.17683E-02 24823 0.270E-01
RMM: 2 -0.120891772175E+00 0.19556E-01 -0.98012E-03 14959 0.752E-02 0.267E-01
RMM: 3 -0.118952170775E+00 0.19396E-02 -0.26026E-03 15195 0.313E-02 0.142E-01
RMM: 4 -0.118249378266E+00 0.70279E-03 -0.81606E-04 15486 0.189E-02 0.373E-01
RMM: 5 -0.118119367160E+00 0.13001E-03 -0.81403E-05 14980 0.132E-02 0.330E-01
RMM: 6 -0.117744328768E+00 0.37504E-03 -0.12175E-04 15145 0.205E-02 0.223E-02
RMM: 7 -0.117749567961E+00 -0.52392E-05 -0.19592E-05 14509 0.681E-03 0.690E-03
first order change of Fermi-energy -4.484477413635446E-003
force on displaced ion 2 direction 2 : 25.285 -68.636 7.834
Born effective charge ion 2 direction 2 : -0.047 0.094 -0.462
Linear response progress:
Degree of freedom: 6/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139907010017E+00 -0.13991E+00 0.25728E-02 24911 0.269E-01
RMM: 2 -0.119899879558E+00 0.20007E-01 -0.11539E-02 15011 0.811E-02 0.263E-01
RMM: 3 -0.117446657778E+00 0.24532E-02 -0.39227E-03 14910 0.369E-02 0.132E-01
RMM: 4 -0.118074507087E+00 -0.62785E-03 -0.52016E-04 15505 0.167E-02 0.856E-01
RMM: 5 -0.116478565547E+00 0.15959E-02 -0.21511E-04 15309 0.280E-02 0.170E-01
RMM: 6 -0.116385240797E+00 0.93325E-04 -0.20412E-04 14759 0.271E-02 0.197E-02
RMM: 7 -0.116349149805E+00 0.36091E-04 -0.72804E-06 15113 0.258E-03 0.862E-03
RMM: 8 -0.116367801694E+00 -0.18652E-04 -0.77408E-07 15734 0.834E-04 0.246E-03
RMM: 9 -0.116380180928E+00 -0.12379E-04 -0.47287E-07 15659 0.515E-04 0.834E-04
RMM: 10 -0.116379788222E+00 0.39271E-06 -0.33586E-07 16249 0.180E-04 0.246E-04
first order change of Fermi-energy -8.220366293998360E-004
force on displaced ion 2 direction 3 : -7.617 7.831 -51.499
Born effective charge ion 2 direction 3 : 0.034 -0.110 -0.355
Linear response progress:
Degree of freedom: 7/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112766526635E+00 -0.11277E+00 0.20670E-03 20668 0.205E-01
RMM: 2 -0.109270873259E+00 0.34957E-02 -0.50510E-03 14793 0.469E-02 0.210E-01
RMM: 3 -0.107793527743E+00 0.14773E-02 -0.13037E-03 15420 0.228E-02 0.117E-01
RMM: 4 -0.112539582627E+00 -0.47461E-02 -0.54541E-04 15822 0.183E-02 0.173E+00
RMM: 5 -0.105808477615E+00 0.67311E-02 -0.81861E-04 15995 0.559E-02 0.113E-01
RMM: 6 -0.106950447665E+00 -0.11420E-02 -0.37975E-04 15160 0.433E-02 0.286E-02
RMM: 7 -0.107025726830E+00 -0.75279E-04 -0.19300E-05 14358 0.897E-03 0.124E-02
RMM: 8 -0.107050973100E+00 -0.25246E-04 -0.10850E-06 15538 0.131E-03 0.252E-03
RMM: 9 -0.107060703478E+00 -0.97304E-05 -0.25387E-07 15538 0.707E-04 0.544E-04
first order change of Fermi-energy 3.781914607536851E-003
force on displaced ion 3 direction 1 : -17.236 13.829 -10.404
Born effective charge ion 3 direction 1 : -0.156 0.141 0.035
Linear response progress:
Degree of freedom: 8/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135680466627E+00 -0.13568E+00 0.28982E-02 24722 0.260E-01
RMM: 2 -0.118457337074E+00 0.17223E-01 -0.10233E-02 15106 0.773E-02 0.256E-01
RMM: 3 -0.116084593028E+00 0.23727E-02 -0.37382E-03 15364 0.361E-02 0.138E-01
RMM: 4 -0.120345166857E+00 -0.42606E-02 -0.58491E-04 15685 0.199E-02 0.166E+00
RMM: 5 -0.114248766574E+00 0.60964E-02 -0.77707E-04 15744 0.537E-02 0.134E-01
RMM: 6 -0.115049545342E+00 -0.80078E-03 -0.39274E-04 15141 0.433E-02 0.314E-02
RMM: 7 -0.115039107089E+00 0.10438E-04 -0.24381E-05 14545 0.818E-03 0.113E-02
RMM: 8 -0.115058757776E+00 -0.19651E-04 0.15160E-06 15813 0.127E-03 0.462E-03
RMM: 9 -0.115072087008E+00 -0.13329E-04 0.23910E-06 15676 0.686E-04 0.781E-04
RMM: 10 -0.115073741042E+00 -0.16540E-05 0.12996E-06 15863 0.321E-04 0.296E-04
first order change of Fermi-energy 9.333802242594835E-003
force on displaced ion 3 direction 2 : 13.839 -45.860 6.120
Born effective charge ion 3 direction 2 : 0.185 -0.582 0.062
Linear response progress:
Degree of freedom: 9/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144788030861E+00 -0.14479E+00 0.38005E-02 25230 0.277E-01
RMM: 2 -0.123102150884E+00 0.21686E-01 -0.96985E-03 14982 0.775E-02 0.279E-01
RMM: 3 -0.120860747024E+00 0.22414E-02 -0.30917E-03 15327 0.336E-02 0.149E-01
RMM: 4 -0.123340305211E+00 -0.24796E-02 -0.85061E-04 15680 0.219E-02 0.138E+00
RMM: 5 -0.119077007647E+00 0.42633E-02 -0.50992E-04 15544 0.447E-02 0.137E-01
RMM: 6 -0.119576099411E+00 -0.49909E-03 -0.29421E-04 14934 0.374E-02 0.260E-02
RMM: 7 -0.119553861164E+00 0.22238E-04 -0.17442E-05 14515 0.616E-03 0.889E-03
RMM: 8 -0.119563862759E+00 -0.10002E-04 -0.15838E-06 15844 0.105E-03 0.336E-03
RMM: 9 -0.119570313547E+00 -0.64508E-05 -0.60422E-07 15626 0.637E-04 0.825E-04
first order change of Fermi-energy 1.310909709139052E-002
force on displaced ion 3 direction 3 : -10.403 6.111 -79.637
Born effective charge ion 3 direction 3 : 0.100 0.016 0.206
Linear response progress:
Degree of freedom: 10/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135038121633E+00 -0.13504E+00 0.31341E-02 24621 0.294E-01
RMM: 2 -0.118065645809E+00 0.16972E-01 -0.10052E-02 15131 0.859E-02 0.244E-01
RMM: 3 -0.116007784817E+00 0.20579E-02 -0.30230E-03 15262 0.377E-02 0.128E-01
RMM: 4 -0.117379880113E+00 -0.13721E-02 -0.50551E-04 15679 0.185E-02 0.107E+00
RMM: 5 -0.114868617440E+00 0.25113E-02 -0.31527E-04 15461 0.347E-02 0.136E-01
RMM: 6 -0.115000111507E+00 -0.13149E-03 -0.20716E-04 14965 0.306E-02 0.211E-02
RMM: 7 -0.114980839928E+00 0.19272E-04 -0.91893E-06 14584 0.426E-03 0.858E-03
RMM: 8 -0.115000553715E+00 -0.19714E-04 -0.57537E-07 15998 0.866E-04 0.346E-03
RMM: 9 -0.115012902555E+00 -0.12349E-04 0.86985E-08 15695 0.557E-04 0.586E-04
RMM: 10 -0.115013418374E+00 -0.51582E-06 0.78723E-07 16167 0.221E-04 0.332E-04
first order change of Fermi-energy -1.034982121916883E-002
force on displaced ion 4 direction 1 : -45.085 10.340 -7.434
Born effective charge ion 4 direction 1 : -0.449 0.200 -0.149
Linear response progress:
Degree of freedom: 11/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115597434425E+00 -0.11560E+00 -0.98064E-03 21763 0.238E-01
RMM: 2 -0.109069426402E+00 0.65280E-02 -0.56072E-03 14743 0.563E-02 0.211E-01
RMM: 3 -0.107782277076E+00 0.12871E-02 -0.91943E-04 14929 0.228E-02 0.110E-01
RMM: 4 -0.107275576858E+00 0.50670E-03 -0.50390E-04 15387 0.172E-02 0.399E-01
RMM: 5 -0.106947574534E+00 0.32800E-03 -0.55852E-05 15228 0.133E-02 0.121E-01
RMM: 6 -0.106965380210E+00 -0.17806E-04 -0.44633E-05 15034 0.140E-02 0.127E-02
RMM: 7 -0.107031540581E+00 -0.66160E-04 -0.71387E-06 15214 0.236E-03 0.436E-03
RMM: 8 -0.107040279600E+00 -0.87390E-05 -0.45352E-07 15801 0.621E-04 0.114E-03
first order change of Fermi-energy -7.307592391958551E-003
force on displaced ion 4 direction 2 : 10.332 -21.685 -20.009
Born effective charge ion 4 direction 2 : 0.117 -0.163 0.086
Linear response progress:
Degree of freedom: 12/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149678929609E+00 -0.14968E+00 0.11216E-03 25122 0.311E-01
RMM: 2 -0.123633320790E+00 0.26046E-01 -0.10333E-02 15064 0.881E-02 0.293E-01
RMM: 3 -0.121029048521E+00 0.26043E-02 -0.36989E-03 15246 0.409E-02 0.148E-01
RMM: 4 -0.120203693535E+00 0.82535E-03 -0.70767E-04 15469 0.193E-02 0.239E-01
RMM: 5 -0.120645454959E+00 -0.44176E-03 -0.91332E-05 15053 0.104E-02 0.579E-01
RMM: 6 -0.119631922437E+00 0.10135E-02 -0.18492E-04 15546 0.253E-02 0.356E-02
RMM: 7 -0.119714586686E+00 -0.82664E-04 -0.39198E-05 14880 0.134E-02 0.982E-03
RMM: 8 -0.119729191409E+00 -0.14605E-04 -0.36525E-06 14611 0.311E-03 0.284E-03
RMM: 9 -0.119736065378E+00 -0.68740E-05 -0.69786E-07 15819 0.787E-04 0.245E-03
first order change of Fermi-energy 3.922933535638329E-003
force on displaced ion 4 direction 3 : -7.426 -20.021 -78.089
Born effective charge ion 4 direction 3 : 0.114 -0.030 0.345
Linear response progress:
Degree of freedom: 13/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131830850168E+00 -0.13183E+00 0.13117E-01 25498 0.351E-01
RMM: 2 -0.109307000345E+00 0.22524E-01 -0.12272E-02 14890 0.966E-02 0.235E-01
RMM: 3 -0.108355113677E+00 0.95189E-03 -0.16774E-03 15342 0.294E-02 0.135E-01
RMM: 4 -0.110609288299E+00 -0.22542E-02 -0.41721E-04 15810 0.186E-02 0.122E+00
RMM: 5 -0.107350680490E+00 0.32586E-02 -0.41623E-04 15723 0.393E-02 0.130E-01
RMM: 6 -0.107793188148E+00 -0.44251E-03 -0.36234E-04 15638 0.336E-02 0.254E-02
RMM: 7 -0.107786662683E+00 0.65255E-05 -0.16631E-05 14990 0.564E-03 0.698E-03
first order change of Fermi-energy 2.485220778202235E-002
force on displaced ion 5 direction 1 : -44.425 3.246 -10.725
Born effective charge ion 5 direction 1 : 1.595 -0.328 0.066
Linear response progress:
Degree of freedom: 14/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115811793917E+00 -0.11581E+00 0.35649E-02 23759 0.304E-01
RMM: 2 -0.103654604443E+00 0.12157E-01 -0.70661E-03 14810 0.716E-02 0.220E-01
RMM: 3 -0.103239061399E+00 0.41554E-03 -0.95676E-04 15426 0.247E-02 0.123E-01
RMM: 4 -0.103312754703E+00 -0.73693E-04 -0.18566E-04 15701 0.121E-02 0.454E-01
RMM: 5 -0.102935690524E+00 0.37706E-03 -0.76484E-05 15477 0.151E-02 0.220E-01
RMM: 6 -0.102828477788E+00 0.10721E-03 -0.10992E-04 15250 0.195E-02 0.121E-02
RMM: 7 -0.102866756042E+00 -0.38278E-04 -0.50969E-06 14814 0.342E-03 0.515E-03
RMM: 8 -0.102897201806E+00 -0.30446E-04 -0.12401E-06 15742 0.133E-03 0.164E-03
RMM: 9 -0.102900600575E+00 -0.33988E-05 -0.14574E-07 16157 0.417E-04 0.103E-03
first order change of Fermi-energy 3.548461723269503E-002
force on displaced ion 5 direction 2 : 3.169 -32.186 -26.453
Born effective charge ion 5 direction 2 : 0.193 0.754 0.377
Linear response progress:
Degree of freedom: 15/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.175925331899E+00 -0.17593E+00 -0.10014E-01 25288 0.413E-01
RMM: 2 -0.116461303864E+00 0.59464E-01 -0.13262E-02 14798 0.103E-01 0.317E-01
RMM: 3 -0.115152788827E+00 0.13085E-02 -0.17971E-03 15341 0.356E-02 0.192E-01
RMM: 4 -0.127519146873E+00 -0.12366E-01 -0.10904E-03 15831 0.286E-02 0.272E+00
RMM: 5 -0.110962729580E+00 0.16556E-01 -0.20947E-03 16106 0.882E-02 0.179E-01
RMM: 6 -0.113853391394E+00 -0.28907E-02 -0.11765E-03 16125 0.687E-02 0.426E-02
RMM: 7 -0.113940638651E+00 -0.87247E-04 -0.78744E-05 15173 0.146E-02 0.162E-02
RMM: 8 -0.113964910104E+00 -0.24271E-04 -0.78873E-06 15770 0.303E-03 0.418E-03
RMM: 9 -0.113963622639E+00 0.12875E-05 -0.23394E-06 16037 0.112E-03 0.134E-03
first order change of Fermi-energy 2.461924274785865E-002
force on displaced ion 5 direction 3 : -10.806 -26.460 -76.804
Born effective charge ion 5 direction 3 : 0.956 0.280 1.662
Linear response progress:
Degree of freedom: 16/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165038257282E+00 -0.16504E+00 -0.10092E-01 25481 0.373E-01
RMM: 2 -0.115525197145E+00 0.49513E-01 -0.11315E-02 14970 0.962E-02 0.296E-01
RMM: 3 -0.114502157351E+00 0.10230E-02 -0.25608E-03 14772 0.392E-02 0.158E-01
RMM: 4 -0.114029515547E+00 0.47264E-03 -0.31249E-04 15502 0.145E-02 0.192E-01
RMM: 5 -0.115407096529E+00 -0.13776E-02 -0.13624E-04 15660 0.106E-02 0.925E-01
RMM: 6 -0.113279729824E+00 0.21274E-02 -0.37264E-04 16215 0.360E-02 0.543E-02
RMM: 7 -0.113623267077E+00 -0.34354E-03 -0.12392E-04 15635 0.219E-02 0.157E-02
RMM: 8 -0.113657552212E+00 -0.34285E-04 -0.91801E-06 15183 0.527E-03 0.606E-03
RMM: 9 -0.113660375977E+00 -0.28238E-05 -0.24225E-07 15984 0.112E-03 0.165E-03
first order change of Fermi-energy 3.231720326268839E-003
force on displaced ion 6 direction 1 : -66.574 16.169 -26.711
Born effective charge ion 6 direction 1 : 1.222 -0.105 1.042
Linear response progress:
Degree of freedom: 17/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107428481670E+00 -0.10743E+00 0.45309E-02 22693 0.279E-01
RMM: 2 -0.101377809629E+00 0.60507E-02 -0.56857E-03 14960 0.642E-02 0.196E-01
RMM: 3 -0.101089246136E+00 0.28856E-03 -0.74089E-04 14834 0.217E-02 0.125E-01
RMM: 4 -0.105857458515E+00 -0.47682E-02 -0.38738E-04 15813 0.162E-02 0.167E+00
RMM: 5 -0.996977195869E-01 0.61597E-02 -0.77286E-04 16024 0.542E-02 0.113E-01
RMM: 6 -0.100789857077E+00 -0.10921E-02 -0.34114E-04 15584 0.421E-02 0.249E-02
RMM: 7 -0.100859393394E+00 -0.69536E-04 -0.22053E-05 14912 0.854E-03 0.737E-03
RMM: 8 -0.100890344778E+00 -0.30951E-04 -0.18430E-06 15716 0.170E-03 0.421E-03
RMM: 9 -0.100898384554E+00 -0.80398E-05 -0.30615E-07 15973 0.621E-04 0.843E-04
first order change of Fermi-energy 3.752624067846488E-002
force on displaced ion 6 direction 2 : 16.171 -24.279 1.393
Born effective charge ion 6 direction 2 : -0.137 0.787 -0.003
Linear response progress:
Degree of freedom: 18/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156020166834E+00 -0.15602E+00 0.51127E-02 25557 0.400E-01
RMM: 2 -0.112412066312E+00 0.43608E-01 -0.12289E-02 14961 0.105E-01 0.287E-01
RMM: 3 -0.111278217687E+00 0.11338E-02 -0.14196E-03 14702 0.314E-02 0.163E-01
RMM: 4 -0.115470939629E+00 -0.41927E-02 -0.82376E-04 15724 0.258E-02 0.168E+00
RMM: 5 -0.109202930965E+00 0.62680E-02 -0.75079E-04 15716 0.539E-02 0.120E-01
RMM: 6 -0.110295634760E+00 -0.10927E-02 -0.63496E-04 15641 0.434E-02 0.280E-02
RMM: 7 -0.110311880342E+00 -0.16246E-04 -0.31578E-05 15020 0.891E-03 0.122E-02
RMM: 8 -0.110324305097E+00 -0.12425E-04 -0.48437E-06 15845 0.221E-03 0.526E-03
RMM: 9 -0.110325069351E+00 -0.76425E-06 -0.13560E-06 16015 0.972E-04 0.177E-03
first order change of Fermi-energy -2.765930419086349E-002
force on displaced ion 6 direction 3 : -26.717 1.394 -61.347
Born effective charge ion 6 direction 3 : 0.188 0.612 2.752
Linear response progress:
Degree of freedom: 19/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104450408612E+00 -0.10445E+00 0.45673E-02 21764 0.249E-01
RMM: 2 -0.999493677530E-01 0.45010E-02 -0.52802E-03 14679 0.563E-02 0.193E-01
RMM: 3 -0.996718238408E-01 0.27754E-03 -0.34731E-04 15047 0.152E-02 0.111E-01
RMM: 4 -0.100817670697E+00 -0.11458E-02 -0.26446E-04 15350 0.148E-02 0.904E-01
RMM: 5 -0.990005326941E-01 0.18171E-02 -0.21830E-04 15635 0.289E-02 0.633E-02
RMM: 6 -0.993826049987E-01 -0.38207E-03 -0.10733E-04 15054 0.231E-02 0.144E-02
RMM: 7 -0.994403015760E-01 -0.57697E-04 -0.82123E-06 14499 0.470E-03 0.516E-03
RMM: 8 -0.994562206720E-01 -0.15919E-04 -0.80300E-07 15893 0.981E-04 0.283E-03
RMM: 9 -0.994594079685E-01 -0.31873E-05 -0.22202E-07 15966 0.418E-04 0.936E-04
first order change of Fermi-energy 1.669170127260866E-003
force on displaced ion 7 direction 1 : -22.474 10.671 -10.364
Born effective charge ion 7 direction 1 : 0.574 -0.404 0.238
Linear response progress:
Degree of freedom: 20/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129697830956E+00 -0.12970E+00 0.14306E-01 25539 0.318E-01
RMM: 2 -0.108278771993E+00 0.21419E-01 -0.11263E-02 14962 0.833E-02 0.237E-01
RMM: 3 -0.107370939101E+00 0.90783E-03 -0.13872E-03 14650 0.249E-02 0.135E-01
RMM: 4 -0.109635989993E+00 -0.22651E-02 -0.47861E-04 15607 0.185E-02 0.124E+00
RMM: 5 -0.106239375939E+00 0.33966E-02 -0.43800E-04 15703 0.399E-02 0.115E-01
RMM: 6 -0.106760095592E+00 -0.52072E-03 -0.26769E-04 15582 0.335E-02 0.211E-02
RMM: 7 -0.106775062203E+00 -0.14967E-04 -0.24280E-05 15004 0.599E-03 0.880E-03
RMM: 8 -0.106790048275E+00 -0.14986E-04 -0.23295E-05 15932 0.148E-03 0.527E-03
RMM: 9 -0.106791800630E+00 -0.17524E-05 0.17920E-06 15935 0.801E-04 0.106E-03
first order change of Fermi-energy 2.899067955619561E-003
force on displaced ion 7 direction 2 : 10.663 -45.451 13.672
Born effective charge ion 7 direction 2 : -0.421 1.572 -0.353
Linear response progress:
Degree of freedom: 21/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.185232546649E+00 -0.18523E+00 -0.12659E-01 25084 0.369E-01
RMM: 2 -0.122023580863E+00 0.63209E-01 -0.21605E-02 14722 0.908E-02 0.340E-01
RMM: 3 -0.119764047882E+00 0.22595E-02 -0.33109E-03 14522 0.395E-02 0.180E-01
RMM: 4 -0.119345438507E+00 0.41861E-03 -0.50955E-04 15432 0.164E-02 0.499E-01
RMM: 5 -0.119210750632E+00 0.13469E-03 -0.12759E-04 15525 0.175E-02 0.502E-01
RMM: 6 -0.118387392525E+00 0.82336E-03 -0.36698E-04 15858 0.317E-02 0.281E-02
RMM: 7 -0.118447839979E+00 -0.60447E-04 -0.33570E-05 15143 0.998E-03 0.104E-02
RMM: 8 -0.118470560798E+00 -0.22721E-04 -0.55490E-06 15445 0.318E-03 0.439E-03
RMM: 9 -0.118468518420E+00 0.20424E-05 0.13621E-06 16070 0.911E-04 0.251E-03
first order change of Fermi-energy -1.288210312949678E-002
force on displaced ion 7 direction 3 : -10.361 13.668 -85.177
Born effective charge ion 7 direction 3 : 0.157 -0.660 1.562
Linear response progress:
Degree of freedom: 22/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106681781234E+00 -0.10668E+00 0.49349E-02 22239 0.254E-01
RMM: 2 -0.100683260242E+00 0.59985E-02 -0.61959E-03 14818 0.585E-02 0.205E-01
RMM: 3 -0.100365014641E+00 0.31825E-03 -0.48147E-04 15305 0.179E-02 0.117E-01
RMM: 4 -0.101009680138E+00 -0.64467E-03 -0.23634E-04 15498 0.140E-02 0.742E-01
RMM: 5 -0.997957345775E-01 0.12139E-02 -0.15908E-04 15559 0.238E-02 0.861E-02
RMM: 6 -0.100011698841E+00 -0.21596E-03 -0.94013E-05 15043 0.208E-02 0.125E-02
RMM: 7 -0.100068436257E+00 -0.56737E-04 -0.42830E-06 14873 0.314E-03 0.573E-03
RMM: 8 -0.100090560269E+00 -0.22124E-04 -0.90833E-07 16020 0.884E-04 0.174E-03
RMM: 9 -0.100088653098E+00 0.19072E-05 -0.16761E-07 15971 0.398E-04 0.566E-04
first order change of Fermi-energy -2.409822107496407E-003
force on displaced ion 8 direction 1 : -26.051 20.344 -9.061
Born effective charge ion 8 direction 1 : 0.651 -0.465 0.280
Linear response progress:
Degree of freedom: 23/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165400019884E+00 -0.16540E+00 -0.19589E-02 25288 0.350E-01
RMM: 2 -0.118441938322E+00 0.46958E-01 -0.17408E-02 14731 0.865E-02 0.313E-01
RMM: 3 -0.116713988259E+00 0.17280E-02 -0.24100E-03 15073 0.339E-02 0.168E-01
RMM: 4 -0.116503432920E+00 0.21056E-03 -0.43309E-04 15714 0.160E-02 0.559E-01
RMM: 5 -0.116014822009E+00 0.48861E-03 -0.14058E-04 15489 0.188E-02 0.352E-01
RMM: 6 -0.115564079315E+00 0.45074E-03 -0.25509E-04 15673 0.275E-02 0.200E-02
RMM: 7 -0.115603260964E+00 -0.39182E-04 -0.76074E-05 15035 0.613E-03 0.963E-03
RMM: 8 -0.115632436718E+00 -0.29176E-04 -0.13508E-04 15603 0.243E-03 0.255E-03
RMM: 9 -0.115630662566E+00 0.17742E-05 -0.14917E-04 16167 0.685E-04 0.130E-03
RMM: 10 -0.115631476129E+00 -0.81356E-06 -0.20619E-04 16140 0.419E-04 0.529E-04
RMM: 11 -0.115631224214E+00 0.25192E-06 -0.22725E-04 16528 0.241E-04 0.271E-04
RMM: 12 -0.115633513484E+00 -0.22893E-05 -0.25311E-04 17081 0.168E-04 0.115E-04
RMM: 13 -0.115634716451E+00 -0.12030E-05 -0.26204E-04 17881 0.114E-04 0.583E-05
RMM: 14 -0.115635497912E+00 -0.78146E-06 -0.26903E-04 17458 0.992E-05 0.272E-05
RMM: 15 -0.115635861332E+00 -0.36342E-06 -0.27630E-04 17585 0.962E-05 0.119E-05
RMM: 16 -0.115635614921E+00 0.24641E-06 -0.27798E-04 17226 0.943E-05 0.643E-06
first order change of Fermi-energy 2.883625890643948E-002
force on displaced ion 8 direction 2 : 20.348 -74.572 15.083
Born effective charge ion 8 direction 2 : -0.498 1.738 -0.424
Linear response progress:
Degree of freedom: 24/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135726452004E+00 -0.13573E+00 0.15309E-01 25739 0.322E-01
RMM: 2 -0.110192305692E+00 0.25534E-01 -0.12221E-02 14976 0.855E-02 0.250E-01
RMM: 3 -0.109080778516E+00 0.11115E-02 -0.14690E-03 15123 0.255E-02 0.158E-01
RMM: 4 -0.117694315473E+00 -0.86135E-02 -0.76932E-04 15865 0.229E-02 0.226E+00
RMM: 5 -0.106280125578E+00 0.11414E-01 -0.14598E-03 16128 0.737E-02 0.146E-01
RMM: 6 -0.108286014432E+00 -0.20059E-02 -0.70755E-04 16159 0.566E-02 0.375E-02
RMM: 7 -0.108349774000E+00 -0.63760E-04 -0.52847E-05 15248 0.125E-02 0.112E-02
RMM: 8 -0.108362567240E+00 -0.12793E-04 -0.45723E-06 15552 0.247E-03 0.558E-03
RMM: 9 -0.108367338152E+00 -0.47709E-05 -0.11770E-06 15826 0.103E-03 0.126E-03
first order change of Fermi-energy -4.327552655790656E-002
force on displaced ion 8 direction 3 : -9.062 15.089 -52.450
Born effective charge ion 8 direction 3 : 0.013 -0.346 1.232
Linear response progress:
Degree of freedom: 25/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128817462153E+00 -0.12882E+00 0.75369E-02 24942 0.324E-01
RMM: 2 -0.114214919855E+00 0.14603E-01 -0.97283E-03 15112 0.911E-02 0.233E-01
RMM: 3 -0.112649343143E+00 0.15656E-02 -0.21183E-03 15425 0.342E-02 0.122E-01
RMM: 4 -0.113260783306E+00 -0.61144E-03 -0.38828E-04 15704 0.170E-02 0.854E-01
RMM: 5 -0.111647848463E+00 0.16129E-02 -0.20916E-04 15429 0.277E-02 0.114E-01
RMM: 6 -0.111717052390E+00 -0.69204E-04 -0.16998E-04 15277 0.248E-02 0.146E-02
RMM: 7 -0.111724558722E+00 -0.75063E-05 -0.63110E-06 15219 0.320E-03 0.723E-03
first order change of Fermi-energy 1.407061503799767E-003
force on displaced ion 9 direction 1 : -45.472 1.343 23.624
Born effective charge ion 9 direction 1 : 0.669 -0.516 -0.079
Linear response progress:
Degree of freedom: 26/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146949263507E+00 -0.14695E+00 0.73712E-02 25369 0.358E-01
RMM: 2 -0.122316914637E+00 0.24632E-01 -0.11870E-02 14815 0.107E-01 0.277E-01
RMM: 3 -0.119764776874E+00 0.25521E-02 -0.37429E-03 15118 0.438E-02 0.144E-01
RMM: 4 -0.122039185617E+00 -0.22744E-02 -0.56666E-04 15764 0.207E-02 0.132E+00
RMM: 5 -0.118164778438E+00 0.38744E-02 -0.46895E-04 15549 0.427E-02 0.128E-01
RMM: 6 -0.118548151041E+00 -0.38337E-03 -0.30928E-04 15350 0.359E-02 0.255E-02
RMM: 7 -0.118537882358E+00 0.10269E-04 -0.13043E-05 14629 0.595E-03 0.935E-03
RMM: 8 -0.118559728312E+00 -0.21846E-04 -0.22426E-06 15908 0.139E-03 0.407E-03
RMM: 9 -0.118561869747E+00 -0.21414E-05 -0.21457E-07 16055 0.451E-04 0.115E-03
first order change of Fermi-energy 2.356098801614692E-004
force on displaced ion 9 direction 2 : 1.347 -64.373 3.699
Born effective charge ion 9 direction 2 : -0.435 0.490 0.237
Linear response progress:
Degree of freedom: 27/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123481404321E+00 -0.12348E+00 0.44020E-02 24199 0.294E-01
RMM: 2 -0.113513878876E+00 0.99675E-02 -0.79661E-03 14970 0.788E-02 0.214E-01
RMM: 3 -0.112072507675E+00 0.14414E-02 -0.16951E-03 15392 0.303E-02 0.109E-01
RMM: 4 -0.111868351954E+00 0.20416E-03 -0.31101E-04 15681 0.145E-02 0.497E-01
RMM: 5 -0.111343083582E+00 0.52527E-03 -0.84465E-05 15235 0.164E-02 0.136E-01
RMM: 6 -0.111223885779E+00 0.11920E-03 -0.97388E-05 15216 0.173E-02 0.997E-03
RMM: 7 -0.111238549258E+00 -0.14663E-04 -0.33828E-06 15829 0.156E-03 0.578E-03
RMM: 8 -0.111266301715E+00 -0.27752E-04 -0.11864E-06 15715 0.937E-04 0.230E-03
RMM: 9 -0.111269813280E+00 -0.35116E-05 -0.52956E-08 16155 0.288E-04 0.618E-04
first order change of Fermi-energy 1.282658129764247E-003
force on displaced ion 9 direction 3 : 23.616 3.697 -35.344
Born effective charge ion 9 direction 3 : -0.342 0.191 0.173
Linear response progress:
Degree of freedom: 28/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128424217870E+00 -0.12842E+00 0.47730E-03 23351 0.285E-01
RMM: 2 -0.114718864057E+00 0.13705E-01 -0.74022E-03 14942 0.736E-02 0.230E-01
RMM: 3 -0.113142512350E+00 0.15764E-02 -0.16105E-03 15550 0.292E-02 0.120E-01
RMM: 4 -0.112257910500E+00 0.88460E-03 -0.66398E-04 15574 0.184E-02 0.157E-01
RMM: 5 -0.112329129067E+00 -0.71219E-04 -0.31140E-05 15095 0.692E-03 0.271E-01
RMM: 6 -0.112119484963E+00 0.20964E-03 -0.45317E-05 15539 0.131E-02 0.165E-02
RMM: 7 -0.112163083277E+00 -0.43598E-04 -0.11103E-05 14953 0.611E-03 0.534E-03
RMM: 8 -0.112178936706E+00 -0.15853E-04 -0.10041E-06 15298 0.150E-03 0.181E-03
RMM: 9 -0.112184103272E+00 -0.51666E-05 -0.67806E-08 15941 0.330E-04 0.720E-04
first order change of Fermi-energy -3.402009255992766E-003
force on displaced ion 10 direction 1 : -43.522 0.280 29.442
Born effective charge ion 10 direction 1 : -0.138 0.045 0.098
Linear response progress:
Degree of freedom: 29/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150712102676E+00 -0.15071E+00 0.28685E-02 25122 0.338E-01
RMM: 2 -0.125119928331E+00 0.25592E-01 -0.11227E-02 14700 0.100E-01 0.282E-01
RMM: 3 -0.122104529361E+00 0.30154E-02 -0.40417E-03 15048 0.446E-02 0.142E-01
RMM: 4 -0.122422920428E+00 -0.31839E-03 -0.70764E-04 15561 0.217E-02 0.887E-01
RMM: 5 -0.120694192220E+00 0.17287E-02 -0.22659E-04 15092 0.290E-02 0.141E-01
RMM: 6 -0.120652073988E+00 0.42118E-04 -0.18387E-04 14612 0.269E-02 0.179E-02
RMM: 7 -0.120638106850E+00 0.13967E-04 -0.34295E-06 14984 0.279E-03 0.692E-03
RMM: 8 -0.120658814117E+00 -0.20707E-04 -0.14494E-06 15867 0.103E-03 0.262E-03
RMM: 9 -0.120661505517E+00 -0.26914E-05 -0.11216E-07 15930 0.283E-04 0.663E-04
first order change of Fermi-energy 5.789787863597073E-003
force on displaced ion 10 direction 2 : 0.278 -66.816 1.685
Born effective charge ion 10 direction 2 : 0.127 -0.005 -0.078
Linear response progress:
Degree of freedom: 30/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126345865638E+00 -0.12635E+00 0.46387E-03 23238 0.280E-01
RMM: 2 -0.113847183405E+00 0.12499E-01 -0.70304E-03 15011 0.706E-02 0.228E-01
RMM: 3 -0.112290776894E+00 0.15564E-02 -0.16369E-03 15563 0.290E-02 0.119E-01
RMM: 4 -0.111527096065E+00 0.76368E-03 -0.59730E-04 15570 0.177E-02 0.244E-01
RMM: 5 -0.111462202744E+00 0.64893E-04 -0.39006E-05 15134 0.907E-03 0.199E-01
RMM: 6 -0.111326316781E+00 0.13589E-03 -0.43708E-05 15388 0.129E-02 0.126E-02
RMM: 7 -0.111357845533E+00 -0.31529E-04 -0.50295E-06 14879 0.396E-03 0.501E-03
RMM: 8 -0.111374830018E+00 -0.16984E-04 -0.57562E-07 15470 0.111E-03 0.147E-03
RMM: 9 -0.111380547325E+00 -0.57173E-05 -0.28344E-08 15981 0.270E-04 0.601E-04
first order change of Fermi-energy -7.545319378821080E-003
force on displaced ion 10 direction 3 : 29.443 1.682 -39.394
Born effective charge ion 10 direction 3 : -0.019 0.018 -0.022
Linear response progress:
Degree of freedom: 31/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133092536639E+00 -0.13309E+00 0.18555E-02 24923 0.290E-01
RMM: 2 -0.119247666004E+00 0.13845E-01 -0.86827E-03 14937 0.841E-02 0.242E-01
RMM: 3 -0.116908063936E+00 0.23396E-02 -0.26485E-03 15426 0.374E-02 0.119E-01
RMM: 4 -0.116154788792E+00 0.75328E-03 -0.43930E-04 15678 0.165E-02 0.261E-01
RMM: 5 -0.116142442681E+00 0.12346E-04 -0.50024E-05 15131 0.980E-03 0.293E-01
RMM: 6 -0.115736509520E+00 0.40593E-03 -0.94826E-05 15445 0.172E-02 0.169E-02
RMM: 7 -0.115777149837E+00 -0.40640E-04 -0.72730E-06 14874 0.593E-03 0.646E-03
RMM: 8 -0.115802527490E+00 -0.25378E-04 -0.15266E-06 15273 0.168E-03 0.172E-03
RMM: 9 -0.115803677178E+00 -0.11497E-05 0.22412E-09 15945 0.230E-04 0.458E-04
first order change of Fermi-energy -1.251672436375362E-002
force on displaced ion 11 direction 1 : -41.481 1.975 26.654
Born effective charge ion 11 direction 1 : -0.167 0.087 0.055
Linear response progress:
Degree of freedom: 32/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141371527471E+00 -0.14137E+00 0.70446E-02 25691 0.321E-01
RMM: 2 -0.120445532166E+00 0.20926E-01 -0.11493E-02 14870 0.991E-02 0.262E-01
RMM: 3 -0.118008099819E+00 0.24374E-02 -0.31821E-03 15456 0.409E-02 0.129E-01
RMM: 4 -0.118330614696E+00 -0.32251E-03 -0.50011E-04 15700 0.190E-02 0.810E-01
RMM: 5 -0.116892015909E+00 0.14386E-02 -0.19817E-04 15367 0.265E-02 0.140E-01
RMM: 6 -0.116832454376E+00 0.59562E-04 -0.15566E-04 15308 0.249E-02 0.158E-02
RMM: 7 -0.116826012426E+00 0.64420E-05 -0.65409E-06 15445 0.278E-03 0.991E-03
first order change of Fermi-energy 2.720068506743001E-002
force on displaced ion 11 direction 2 : 1.979 -62.172 -1.352
Born effective charge ion 11 direction 2 : -0.097 -0.673 -0.687
Linear response progress:
Degree of freedom: 33/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132982752238E+00 -0.13298E+00 0.15090E-02 24968 0.289E-01
RMM: 2 -0.118934327456E+00 0.14048E-01 -0.89825E-03 14997 0.847E-02 0.240E-01
RMM: 3 -0.116675639760E+00 0.22587E-02 -0.25829E-03 15494 0.372E-02 0.119E-01
RMM: 4 -0.116805559000E+00 -0.12992E-03 -0.47537E-04 15800 0.180E-02 0.746E-01
RMM: 5 -0.115581172362E+00 0.12244E-02 -0.16237E-04 15302 0.244E-02 0.120E-01
RMM: 6 -0.115549996389E+00 0.31176E-04 -0.11375E-04 15075 0.226E-02 0.141E-02
RMM: 7 -0.115561316756E+00 -0.11320E-04 -0.26099E-06 15369 0.231E-03 0.670E-03
RMM: 8 -0.115587617579E+00 -0.26301E-04 -0.91955E-07 15889 0.839E-04 0.168E-03
RMM: 9 -0.115589757568E+00 -0.21400E-05 -0.72373E-08 15772 0.229E-04 0.501E-04
first order change of Fermi-energy 2.019041321723591E-002
force on displaced ion 11 direction 3 : 26.654 -1.346 -41.186
Born effective charge ion 11 direction 3 : 0.092 -0.093 -0.180
Linear response progress:
Degree of freedom: 34/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126992532271E+00 -0.12699E+00 0.41566E-02 23858 0.284E-01
RMM: 2 -0.115816439848E+00 0.11176E-01 -0.67700E-03 14563 0.730E-02 0.238E-01
RMM: 3 -0.113756517576E+00 0.20599E-02 -0.24758E-03 15111 0.348E-02 0.123E-01
RMM: 4 -0.114477822785E+00 -0.72131E-03 -0.51406E-04 15629 0.184E-02 0.930E-01
RMM: 5 -0.112558473766E+00 0.19193E-02 -0.23846E-04 15408 0.301E-02 0.107E-01
RMM: 6 -0.112709339023E+00 -0.15087E-03 -0.14813E-04 14705 0.260E-02 0.196E-02
RMM: 7 -0.112723683081E+00 -0.14344E-04 -0.35625E-06 14532 0.369E-03 0.704E-03
RMM: 8 -0.112752154425E+00 -0.28471E-04 -0.10107E-06 15832 0.890E-04 0.198E-03
RMM: 9 -0.112755513444E+00 -0.33590E-05 -0.45261E-08 15830 0.268E-04 0.505E-04
first order change of Fermi-energy 9.118660256679512E-003
force on displaced ion 12 direction 1 : -39.197 0.743 25.444
Born effective charge ion 12 direction 1 : -0.080 0.085 -0.039
Linear response progress:
Degree of freedom: 35/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144142585685E+00 -0.14414E+00 0.78359E-03 24333 0.320E-01
RMM: 2 -0.120838173008E+00 0.23304E-01 -0.82395E-03 14776 0.847E-02 0.254E-01
RMM: 3 -0.118955220979E+00 0.18830E-02 -0.21983E-03 15387 0.339E-02 0.133E-01
RMM: 4 -0.118564582487E+00 0.39064E-03 -0.70610E-04 15580 0.197E-02 0.579E-01
RMM: 5 -0.117844714297E+00 0.71987E-03 -0.11908E-04 15299 0.192E-02 0.148E-01
RMM: 6 -0.117752806866E+00 0.91907E-04 -0.86346E-05 14974 0.192E-02 0.134E-02
first order change of Fermi-energy 1.045848254954684E-002
force on displaced ion 12 direction 2 : 0.735 -69.555 0.410
Born effective charge ion 12 direction 2 : 0.145 0.077 0.647
Linear response progress:
Degree of freedom: 36/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125058500560E+00 -0.12506E+00 0.40149E-02 23615 0.281E-01
RMM: 2 -0.114707668591E+00 0.10351E-01 -0.64482E-03 14603 0.714E-02 0.236E-01
RMM: 3 -0.112747053990E+00 0.19606E-02 -0.23506E-03 15072 0.338E-02 0.120E-01
RMM: 4 -0.112035911026E+00 0.71114E-03 -0.44078E-04 15482 0.160E-02 0.232E-01
RMM: 5 -0.112074532205E+00 -0.38621E-04 -0.44777E-05 15064 0.881E-03 0.310E-01
RMM: 6 -0.111703319140E+00 0.37121E-03 -0.87317E-05 15385 0.166E-02 0.178E-02
RMM: 7 -0.111759718357E+00 -0.56399E-04 -0.94293E-06 14722 0.653E-03 0.644E-03
RMM: 8 -0.111785369693E+00 -0.25651E-04 -0.11421E-06 15134 0.169E-03 0.179E-03
RMM: 9 -0.111786922936E+00 -0.15532E-05 -0.65616E-08 16034 0.242E-04 0.726E-04
first order change of Fermi-energy -8.059692411332975E-003
force on displaced ion 12 direction 3 : 25.444 0.390 -36.305
Born effective charge ion 12 direction 3 : -0.048 0.125 0.068
Linear response progress:
Degree of freedom: 37/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128051885894E+00 -0.12805E+00 -0.55584E-06 23486 0.278E-01
RMM: 2 -0.115194860628E+00 0.12857E-01 -0.61158E-03 14570 0.681E-02 0.227E-01
RMM: 3 -0.113468792987E+00 0.17261E-02 -0.17636E-03 15426 0.296E-02 0.116E-01
RMM: 4 -0.113049749254E+00 0.41904E-03 -0.49767E-04 15696 0.167E-02 0.486E-01
RMM: 5 -0.112551017188E+00 0.49873E-03 -0.87879E-05 15267 0.161E-02 0.135E-01
RMM: 6 -0.112463733970E+00 0.87283E-04 -0.51164E-05 15048 0.165E-02 0.116E-02
first order change of Fermi-energy -1.464910182605861E-002
force on displaced ion 13 direction 1 : -39.709 -1.163 29.131
Born effective charge ion 13 direction 1 : -0.182 0.173 -0.486
Linear response progress:
Degree of freedom: 38/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149284808003E+00 -0.14928E+00 0.30038E-02 25053 0.332E-01
RMM: 2 -0.124228360365E+00 0.25056E-01 -0.10613E-02 14678 0.970E-02 0.283E-01
RMM: 3 -0.120992704835E+00 0.32357E-02 -0.43163E-03 15073 0.463E-02 0.150E-01
RMM: 4 -0.126905633071E+00 -0.59129E-02 -0.86324E-04 15690 0.247E-02 0.196E+00
RMM: 5 -0.118312787984E+00 0.85928E-02 -0.10331E-03 15688 0.634E-02 0.140E-01
RMM: 6 -0.119580139105E+00 -0.12674E-02 -0.51710E-04 15120 0.501E-02 0.372E-02
RMM: 7 -0.119586920934E+00 -0.67818E-05 -0.22515E-05 14532 0.101E-02 0.109E-02
first order change of Fermi-energy 7.922217887068594E-003
force on displaced ion 13 direction 2 : -1.145 -63.444 1.897
Born effective charge ion 13 direction 2 : 0.252 -0.448 0.505
Linear response progress:
Degree of freedom: 39/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126753831225E+00 -0.12675E+00 0.13157E-02 23447 0.279E-01
RMM: 2 -0.115034064804E+00 0.11720E-01 -0.62620E-03 14585 0.685E-02 0.227E-01
RMM: 3 -0.113367410254E+00 0.16667E-02 -0.16812E-03 15388 0.292E-02 0.120E-01
RMM: 4 -0.115148986991E+00 -0.17816E-02 -0.58146E-04 15723 0.194E-02 0.121E+00
RMM: 5 -0.111871518450E+00 0.32775E-02 -0.38545E-04 15596 0.389E-02 0.949E-02
RMM: 6 -0.112354654784E+00 -0.48314E-03 -0.17096E-04 14984 0.313E-02 0.216E-02
RMM: 7 -0.112387848357E+00 -0.33194E-04 -0.62641E-06 14562 0.581E-03 0.993E-03
RMM: 8 -0.112410552201E+00 -0.22704E-04 -0.59596E-07 15871 0.100E-03 0.170E-03
RMM: 9 -0.112413887081E+00 -0.33349E-05 0.18387E-07 15714 0.478E-04 0.690E-04
first order change of Fermi-energy 1.914011298311813E-002
force on displaced ion 13 direction 3 : 28.869 1.852 -41.068
Born effective charge ion 13 direction 3 : 0.012 -0.104 -0.073
Linear response progress:
Degree of freedom: 40/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122410126790E+00 -0.12241E+00 0.58621E-02 24945 0.307E-01
RMM: 2 -0.111252234968E+00 0.11158E-01 -0.85627E-03 15000 0.812E-02 0.200E-01
RMM: 3 -0.110192118504E+00 0.10601E-02 -0.11110E-03 15662 0.255E-02 0.129E-01
RMM: 4 -0.116354563702E+00 -0.61624E-02 -0.57059E-04 15862 0.195E-02 0.193E+00
RMM: 5 -0.107904758906E+00 0.84498E-02 -0.94621E-04 15956 0.630E-02 0.118E-01
RMM: 6 -0.109369781413E+00 -0.14650E-02 -0.32059E-04 15630 0.471E-02 0.332E-02
RMM: 7 -0.109443581323E+00 -0.73800E-04 -0.15172E-05 15106 0.107E-02 0.120E-02
RMM: 8 -0.109463368351E+00 -0.19787E-04 -0.14652E-06 15689 0.189E-03 0.292E-03
RMM: 9 -0.109469074952E+00 -0.57066E-05 -0.37613E-07 15851 0.829E-04 0.154E-03
first order change of Fermi-energy 8.469780836335428E-002
force on displaced ion 14 direction 1 : -38.880 -2.340 21.993
Born effective charge ion 14 direction 1 : 0.558 -0.895 -0.664
Linear response progress:
Degree of freedom: 41/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151465013555E+00 -0.15147E+00 0.43173E-02 26104 0.359E-01
RMM: 2 -0.121067818321E+00 0.30397E-01 -0.13702E-02 14733 0.107E-01 0.281E-01
RMM: 3 -0.118870928069E+00 0.21969E-02 -0.32225E-03 15398 0.411E-02 0.208E-01
RMM: 4 -0.130613961708E+00 -0.11743E-01 -0.88243E-04 15753 0.255E-02 0.264E+00
RMM: 5 -0.114939176656E+00 0.15675E-01 -0.20240E-03 15997 0.875E-02 0.166E-01
RMM: 6 -0.117510392187E+00 -0.25712E-02 -0.68633E-04 15866 0.648E-02 0.476E-02
RMM: 7 -0.117588834483E+00 -0.78442E-04 -0.50481E-05 15247 0.147E-02 0.146E-02
RMM: 8 -0.117607673915E+00 -0.18839E-04 -0.34201E-06 15654 0.259E-03 0.393E-03
RMM: 9 -0.117614754449E+00 -0.70805E-05 -0.33914E-07 15778 0.110E-03 0.154E-03
first order change of Fermi-energy -0.118735104696799
force on displaced ion 14 direction 2 : -2.336 -64.100 2.647
Born effective charge ion 14 direction 2 : -0.492 1.578 0.685
Linear response progress:
Degree of freedom: 42/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124415139589E+00 -0.12442E+00 0.54798E-02 25412 0.315E-01
RMM: 2 -0.110131936921E+00 0.14283E-01 -0.92082E-03 15041 0.862E-02 0.213E-01
RMM: 3 -0.109083370762E+00 0.10486E-02 -0.11181E-03 15666 0.263E-02 0.119E-01
RMM: 4 -0.111537313349E+00 -0.24539E-02 -0.49161E-04 15821 0.196E-02 0.132E+00
RMM: 5 -0.107639191881E+00 0.38981E-02 -0.45270E-04 15651 0.424E-02 0.874E-02
RMM: 6 -0.108290727788E+00 -0.65154E-03 -0.92961E-05 15333 0.332E-02 0.257E-02
RMM: 7 -0.108337958578E+00 -0.47231E-04 -0.10309E-06 14945 0.725E-03 0.103E-02
RMM: 8 -0.108357799785E+00 -0.19841E-04 -0.10236E-06 15850 0.134E-03 0.374E-03
RMM: 9 -0.108362559656E+00 -0.47599E-05 -0.24319E-09 15897 0.583E-04 0.118E-03
first order change of Fermi-energy -6.909494937726857E-002
force on displaced ion 14 direction 3 : 21.994 2.648 -36.140
Born effective charge ion 14 direction 3 : -0.497 0.821 0.838
Linear response progress:
Degree of freedom: 43/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132182783964E+00 -0.13218E+00 0.17054E-01 26001 0.380E-01
RMM: 2 -0.112381075130E+00 0.19802E-01 -0.12152E-02 15204 0.104E-01 0.270E-01
RMM: 3 -0.112092463194E+00 0.28861E-03 -0.21276E-03 15518 0.369E-02 0.958E-01
RMM: 4 -0.110913192655E+00 0.11793E-02 -0.43231E-04 15088 0.337E-02 0.692E-01
RMM: 5 -0.109675991612E+00 0.12372E-02 -0.10683E-03 15607 0.509E-02 0.668E-02
RMM: 6 -0.109378937425E+00 0.29705E-03 -0.13468E-04 15383 0.161E-02 0.225E-02
RMM: 7 -0.109400737985E+00 -0.21801E-04 -0.56783E-06 15585 0.441E-03 0.121E-02
RMM: 8 -0.109423273045E+00 -0.22535E-04 -0.23771E-06 15983 0.205E-03 0.282E-03
RMM: 9 -0.109426040290E+00 -0.27672E-05 0.65174E-07 16092 0.848E-04 0.208E-03
first order change of Fermi-energy 0.324293041498125
force on displaced ion 15 direction 1 : -61.714 3.435 -8.962
Born effective charge ion 15 direction 1 : 1.298 -2.704 -0.677
Linear response progress:
Degree of freedom: 44/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135096866835E+00 -0.13510E+00 0.39175E-02 25049 0.324E-01
RMM: 2 -0.115521639696E+00 0.19575E-01 -0.10380E-02 14737 0.946E-02 0.249E-01
RMM: 3 -0.113885505111E+00 0.16361E-02 -0.23428E-03 15353 0.362E-02 0.132E-01
RMM: 4 -0.115400378808E+00 -0.15149E-02 -0.35981E-04 15710 0.164E-02 0.106E+00
RMM: 5 -0.112917420998E+00 0.24830E-02 -0.33983E-04 15509 0.343E-02 0.126E-01
RMM: 6 -0.113082512827E+00 -0.16509E-03 -0.20459E-04 15350 0.301E-02 0.314E-02
RMM: 7 -0.113077061361E+00 0.54515E-05 -0.16479E-05 14902 0.471E-03 0.737E-03
first order change of Fermi-energy -0.129277109629777
force on displaced ion 15 direction 2 : 3.399 -48.617 -21.738
Born effective charge ion 15 direction 2 : 0.648 1.114 0.759
Linear response progress:
Degree of freedom: 45/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121319333513E+00 -0.12132E+00 0.72393E-03 23874 0.289E-01
RMM: 2 -0.109209708564E+00 0.12110E-01 -0.80089E-03 14808 0.779E-02 0.210E-01
RMM: 3 -0.108320310838E+00 0.88940E-03 -0.12770E-03 15134 0.275E-02 0.214E-01
RMM: 4 -0.112544745214E+00 -0.42244E-02 -0.36552E-04 15505 0.162E-02 0.158E+00
RMM: 5 -0.106803180377E+00 0.57416E-02 -0.77323E-04 15886 0.558E-02 0.103E-01
RMM: 6 -0.107659735515E+00 -0.85656E-03 -0.32468E-04 15405 0.388E-02 0.255E-02
RMM: 7 -0.107704385457E+00 -0.44650E-04 -0.12959E-05 14848 0.831E-03 0.795E-03
RMM: 8 -0.107734011686E+00 -0.29626E-04 -0.19234E-06 15603 0.174E-03 0.295E-03
RMM: 9 -0.107738265365E+00 -0.42537E-05 -0.25142E-07 16015 0.556E-04 0.793E-04
first order change of Fermi-energy 2.419397042535687E-002
force on displaced ion 15 direction 3 : -8.970 -21.654 -31.368
Born effective charge ion 15 direction 3 : 0.575 -0.407 0.435
Linear response progress:
Degree of freedom: 46/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145663106033E+00 -0.14566E+00 0.59411E-02 25540 0.331E-01
RMM: 2 -0.124837610791E+00 0.20825E-01 -0.11597E-02 14683 0.103E-01 0.300E-01
RMM: 3 -0.121142744493E+00 0.36949E-02 -0.51253E-03 15287 0.517E-02 0.247E-01
RMM: 4 -0.136478469156E+00 -0.15336E-01 -0.11201E-03 15628 0.289E-02 0.300E+00
RMM: 5 -0.116459129409E+00 0.20019E-01 -0.27889E-03 16053 0.100E-01 0.195E-01
RMM: 6 -0.119779926000E+00 -0.33208E-02 -0.14589E-03 15723 0.742E-02 0.448E-02
RMM: 7 -0.119776619450E+00 0.33066E-05 -0.58019E-05 15219 0.158E-02 0.144E-02
first order change of Fermi-energy 0.126337132521281
force on displaced ion 16 direction 1 : -59.855 2.013 -10.313
Born effective charge ion 16 direction 1 : -0.689 -0.841 0.295
Linear response progress:
Degree of freedom: 47/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140354659482E+00 -0.14035E+00 0.37100E-02 25606 0.314E-01
RMM: 2 -0.121432342073E+00 0.18922E-01 -0.11174E-02 14768 0.980E-02 0.299E-01
RMM: 3 -0.117747664308E+00 0.36847E-02 -0.52526E-03 15347 0.513E-02 0.240E-01
RMM: 4 -0.133665669598E+00 -0.15918E-01 -0.12013E-03 15585 0.294E-02 0.305E+00
RMM: 5 -0.113115058786E+00 0.20551E-01 -0.27340E-03 16027 0.101E-01 0.200E-01
RMM: 6 -0.116615662681E+00 -0.35006E-02 -0.18659E-03 15692 0.757E-02 0.466E-02
RMM: 7 -0.116567496154E+00 0.48167E-04 -0.10991E-04 15198 0.161E-02 0.152E-02
RMM: 8 -0.116585089611E+00 -0.17593E-04 -0.43686E-06 15522 0.288E-03 0.518E-03
RMM: 9 -0.116601687106E+00 -0.16597E-04 0.76378E-06 15789 0.130E-03 0.142E-03
RMM: 10 -0.116603994662E+00 -0.23076E-05 0.58480E-06 16190 0.437E-04 0.581E-04
first order change of Fermi-energy 0.160649143427360
force on displaced ion 16 direction 2 : 1.935 -53.361 -21.244
Born effective charge ion 16 direction 2 : -0.511 -1.371 -0.774
Linear response progress:
Degree of freedom: 48/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123384703579E+00 -0.12338E+00 0.27603E-04 23731 0.262E-01
RMM: 2 -0.115707293026E+00 0.76774E-02 -0.72387E-03 14836 0.715E-02 0.236E-01
RMM: 3 -0.113416539757E+00 0.22908E-02 -0.26769E-03 15460 0.371E-02 0.251E-01
RMM: 4 -0.121503724728E+00 -0.80872E-02 -0.61644E-04 15516 0.219E-02 0.219E+00
RMM: 5 -0.110751117469E+00 0.10753E-01 -0.15206E-03 16026 0.754E-02 0.143E-01
RMM: 6 -0.112401610255E+00 -0.16505E-02 -0.80423E-04 15527 0.540E-02 0.314E-02
RMM: 7 -0.112402084276E+00 -0.47402E-06 -0.29885E-05 14982 0.112E-02 0.107E-02
first order change of Fermi-energy 8.766224624263685E-002
force on displaced ion 16 direction 3 : -10.320 -21.263 -25.232
Born effective charge ion 16 direction 3 : -0.252 -0.925 0.155
Linear response progress:
Degree of freedom: 49/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143759570771E+00 -0.14376E+00 0.22448E-02 24567 0.329E-01
RMM: 2 -0.120390999507E+00 0.23369E-01 -0.93442E-03 14651 0.921E-02 0.272E-01
RMM: 3 -0.117948157136E+00 0.24428E-02 -0.33882E-03 15349 0.427E-02 0.359E-01
RMM: 4 -0.123871321723E+00 -0.59232E-02 -0.63963E-04 15146 0.224E-02 0.190E+00
RMM: 5 -0.115481776054E+00 0.83895E-02 -0.18221E-03 15777 0.704E-02 0.123E-01
RMM: 6 -0.116486967988E+00 -0.10052E-02 -0.64603E-04 15361 0.461E-02 0.409E-02
RMM: 7 -0.116498037173E+00 -0.11069E-04 -0.62101E-05 14821 0.106E-02 0.119E-02
RMM: 8 -0.116517733438E+00 -0.19696E-04 -0.53769E-06 15641 0.179E-03 0.499E-03
RMM: 9 -0.116528036128E+00 -0.10303E-04 -0.24875E-06 15812 0.800E-04 0.118E-03
RMM: 10 -0.116527424536E+00 0.61159E-06 0.26055E-06 16071 0.318E-04 0.406E-04
first order change of Fermi-energy -0.155952105935964
force on displaced ion 17 direction 1 : -57.154 3.441 -9.570
Born effective charge ion 17 direction 1 : 0.531 1.150 0.595
Linear response progress:
Degree of freedom: 50/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139494087324E+00 -0.13949E+00 0.95043E-04 23942 0.313E-01
RMM: 2 -0.119547183794E+00 0.19947E-01 -0.78394E-03 14748 0.810E-02 0.257E-01
RMM: 3 -0.117670752518E+00 0.18764E-02 -0.23590E-03 15354 0.346E-02 0.154E-01
RMM: 4 -0.126765454282E+00 -0.90947E-02 -0.80998E-04 15750 0.241E-02 0.235E+00
RMM: 5 -0.114382521290E+00 0.12383E-01 -0.15767E-03 15928 0.762E-02 0.149E-01
RMM: 6 -0.116481972846E+00 -0.20995E-02 -0.63661E-04 15383 0.580E-02 0.416E-02
RMM: 7 -0.116544667723E+00 -0.62695E-04 -0.43108E-05 14748 0.125E-02 0.137E-02
RMM: 8 -0.116563543741E+00 -0.18876E-04 -0.26592E-06 15419 0.201E-03 0.279E-03
RMM: 9 -0.116569778947E+00 -0.62352E-05 -0.33359E-07 15695 0.864E-04 0.142E-03
first order change of Fermi-energy 2.011497520104655E-002
force on displaced ion 17 direction 2 : 3.442 -59.875 -23.569
Born effective charge ion 17 direction 2 : -0.132 0.180 -0.027
Linear response progress:
Degree of freedom: 51/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117469831186E+00 -0.11747E+00 0.16293E-03 21535 0.265E-01
RMM: 2 -0.109531260473E+00 0.79386E-02 -0.53675E-03 14662 0.606E-02 0.221E-01
RMM: 3 -0.108210411557E+00 0.13208E-02 -0.13668E-03 15455 0.273E-02 0.191E-01
RMM: 4 -0.114123260517E+00 -0.59128E-02 -0.45550E-04 15678 0.178E-02 0.187E+00
RMM: 5 -0.105989759639E+00 0.81335E-02 -0.10415E-03 16089 0.643E-02 0.116E-01
RMM: 6 -0.107327499580E+00 -0.13377E-02 -0.41293E-04 15351 0.454E-02 0.310E-02
RMM: 7 -0.107403428710E+00 -0.75929E-04 -0.11311E-05 14668 0.996E-03 0.102E-02
RMM: 8 -0.107435320999E+00 -0.31892E-04 -0.16767E-06 15400 0.179E-03 0.221E-03
RMM: 9 -0.107442391791E+00 -0.70708E-05 -0.18455E-07 15789 0.675E-04 0.136E-03
first order change of Fermi-energy -4.871697459239988E-002
force on displaced ion 17 direction 3 : -9.568 -23.571 -29.109
Born effective charge ion 17 direction 3 : 0.136 0.516 0.367
Linear response progress:
Degree of freedom: 52/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149872882024E+00 -0.14987E+00 0.16134E-02 24942 0.333E-01
RMM: 2 -0.126139128842E+00 0.23734E-01 -0.10046E-02 14671 0.960E-02 0.320E-01
RMM: 3 -0.121743325281E+00 0.43958E-02 -0.73481E-03 15032 0.589E-02 0.218E-01
RMM: 4 -0.139170117288E+00 -0.17427E-01 -0.12772E-03 15670 0.310E-02 0.320E+00
RMM: 5 -0.116526395442E+00 0.22644E-01 -0.26457E-03 15946 0.105E-01 0.204E-01
RMM: 6 -0.120347830937E+00 -0.38214E-02 -0.13122E-03 15533 0.788E-02 0.586E-02
RMM: 7 -0.120382151444E+00 -0.34321E-04 -0.54829E-05 15089 0.176E-02 0.179E-02
RMM: 8 -0.120406711119E+00 -0.24560E-04 -0.18425E-06 15506 0.282E-03 0.466E-03
RMM: 9 -0.120421563829E+00 -0.14853E-04 0.10774E-07 15696 0.138E-03 0.211E-03
RMM: 10 -0.120421408879E+00 0.15495E-06 0.98195E-07 16212 0.402E-04 0.555E-04
first order change of Fermi-energy -4.695902699067833E-002
force on displaced ion 18 direction 1 : -64.078 9.303 -7.751
Born effective charge ion 18 direction 1 : -1.068 0.737 -0.035
Linear response progress:
Degree of freedom: 53/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134249883968E+00 -0.13425E+00 0.21007E-02 24090 0.304E-01
RMM: 2 -0.118514335281E+00 0.15736E-01 -0.77895E-03 14894 0.804E-02 0.246E-01
RMM: 3 -0.116925930808E+00 0.15884E-02 -0.22977E-03 15372 0.350E-02 0.552E-01
RMM: 4 -0.117976644514E+00 -0.10507E-02 -0.34886E-04 14930 0.221E-02 0.100E+00
RMM: 5 -0.115180255227E+00 0.27964E-02 -0.60226E-04 15458 0.485E-02 0.702E-02
RMM: 6 -0.115251711208E+00 -0.71456E-04 -0.14122E-04 14911 0.236E-02 0.158E-02
RMM: 7 -0.115280485213E+00 -0.28774E-04 -0.72686E-06 14722 0.479E-03 0.786E-03
RMM: 8 -0.115306462958E+00 -0.25978E-04 -0.16404E-06 15789 0.127E-03 0.201E-03
RMM: 9 -0.115309365597E+00 -0.29026E-05 -0.16374E-07 15926 0.439E-04 0.644E-04
first order change of Fermi-energy -4.751243371229341E-002
force on displaced ion 18 direction 2 : 9.308 -52.108 -24.722
Born effective charge ion 18 direction 2 : -0.235 0.307 0.100
Linear response progress:
Degree of freedom: 54/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122985547573E+00 -0.12299E+00 0.76680E-03 22806 0.271E-01
RMM: 2 -0.114640747264E+00 0.83448E-02 -0.64044E-03 14920 0.668E-02 0.230E-01
RMM: 3 -0.112852738297E+00 0.17880E-02 -0.22858E-03 15449 0.345E-02 0.428E-01
RMM: 4 -0.115118023241E+00 -0.22653E-02 -0.36409E-04 15074 0.198E-02 0.124E+00
RMM: 5 -0.111273645307E+00 0.38444E-02 -0.79095E-04 15589 0.519E-02 0.834E-02
RMM: 6 -0.111566378901E+00 -0.29273E-03 -0.22152E-04 15113 0.299E-02 0.212E-02
RMM: 7 -0.111597749506E+00 -0.31371E-04 -0.11272E-05 14680 0.631E-03 0.931E-03
RMM: 8 -0.111636700308E+00 -0.38951E-04 -0.16666E-06 15732 0.145E-03 0.210E-03
RMM: 9 -0.111640354214E+00 -0.36539E-05 -0.14664E-07 15931 0.465E-04 0.973E-04
first order change of Fermi-energy -4.634590998202626E-002
force on displaced ion 18 direction 3 : -7.746 -24.723 -29.082
Born effective charge ion 18 direction 3 : -0.413 0.490 -0.041
Linear response progress:
Degree of freedom: 55/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144119961977E+00 -0.14412E+00 0.51183E-02 24414 0.324E-01
RMM: 2 -0.122455144430E+00 0.21665E-01 -0.83230E-03 14756 0.852E-02 0.283E-01
RMM: 3 -0.120420868370E+00 0.20343E-02 -0.39815E-03 15196 0.449E-02 0.595E-01
RMM: 4 -0.122588659474E+00 -0.21678E-02 -0.51373E-04 14774 0.252E-02 0.130E+00
RMM: 5 -0.118414505873E+00 0.41742E-02 -0.12345E-03 15483 0.586E-02 0.941E-02
RMM: 6 -0.118550652176E+00 -0.13615E-03 -0.25469E-04 14993 0.311E-02 0.265E-02
RMM: 7 -0.118554411059E+00 -0.37589E-05 -0.30835E-05 14669 0.697E-03 0.978E-03
first order change of Fermi-energy 0.152333000651539
force on displaced ion 19 direction 1 : -64.424 3.854 -10.662
Born effective charge ion 19 direction 1 : 0.129 -1.142 -0.812
Linear response progress:
Degree of freedom: 56/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131823252035E+00 -0.13182E+00 0.44452E-02 23833 0.301E-01
RMM: 2 -0.117031064716E+00 0.14792E-01 -0.70978E-03 14862 0.757E-02 0.259E-01
RMM: 3 -0.115077472638E+00 0.19536E-02 -0.28655E-03 15358 0.378E-02 0.219E-01
RMM: 4 -0.124423926044E+00 -0.93465E-02 -0.77849E-04 15660 0.223E-02 0.235E+00
RMM: 5 -0.111984662493E+00 0.12439E-01 -0.16653E-03 16008 0.791E-02 0.150E-01
RMM: 6 -0.113922646802E+00 -0.19380E-02 -0.74595E-04 15645 0.575E-02 0.432E-02
RMM: 7 -0.113971158997E+00 -0.48512E-04 -0.35992E-05 14918 0.128E-02 0.134E-02
RMM: 8 -0.113998838465E+00 -0.27679E-04 -0.38277E-06 15491 0.222E-03 0.361E-03
RMM: 9 -0.114008279896E+00 -0.94414E-05 -0.67468E-07 15794 0.913E-04 0.119E-03
first order change of Fermi-energy -4.394850234634706E-002
force on displaced ion 19 direction 2 : 3.876 -50.569 -23.012
Born effective charge ion 19 direction 2 : -0.146 0.882 0.385
Linear response progress:
Degree of freedom: 57/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115329029396E+00 -0.11533E+00 0.20986E-02 22318 0.259E-01
RMM: 2 -0.108253853656E+00 0.70752E-02 -0.49675E-03 14906 0.582E-02 0.219E-01
RMM: 3 -0.107173284152E+00 0.10806E-02 -0.10903E-03 15533 0.243E-02 0.135E-01
RMM: 4 -0.113982981653E+00 -0.68097E-02 -0.62584E-04 15801 0.197E-02 0.202E+00
RMM: 5 -0.104757488471E+00 0.92255E-02 -0.11749E-03 16093 0.657E-02 0.129E-01
RMM: 6 -0.106379987075E+00 -0.16225E-02 -0.51420E-04 15601 0.502E-02 0.302E-02
RMM: 7 -0.106473491451E+00 -0.93504E-04 -0.38832E-05 14761 0.104E-02 0.949E-03
RMM: 8 -0.106501420887E+00 -0.27929E-04 -0.34941E-06 15403 0.186E-03 0.369E-03
RMM: 9 -0.106507824575E+00 -0.64037E-05 -0.37036E-07 15850 0.673E-04 0.858E-04
first order change of Fermi-energy 1.709257402515707E-002
force on displaced ion 19 direction 3 : -10.597 -23.013 -31.419
Born effective charge ion 19 direction 3 : -0.112 0.186 0.104
Linear response progress:
Degree of freedom: 58/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142180261331E+00 -0.14218E+00 0.27452E-02 24117 0.320E-01
RMM: 2 -0.120784749675E+00 0.21396E-01 -0.83989E-03 14864 0.824E-02 0.257E-01
RMM: 3 -0.119003937337E+00 0.17808E-02 -0.25627E-03 15373 0.362E-02 0.414E-01
RMM: 4 -0.121951450627E+00 -0.29475E-02 -0.41275E-04 15081 0.201E-02 0.139E+00
RMM: 5 -0.117134154315E+00 0.48173E-02 -0.12051E-03 15610 0.569E-02 0.956E-02
RMM: 6 -0.117512456569E+00 -0.37830E-03 -0.30093E-04 15100 0.339E-02 0.201E-02
RMM: 7 -0.117530853309E+00 -0.18397E-04 -0.24371E-05 14605 0.680E-03 0.828E-03
RMM: 8 -0.117552654491E+00 -0.21801E-04 -0.32210E-06 15634 0.167E-03 0.405E-03
RMM: 9 -0.117557307507E+00 -0.46530E-05 -0.36216E-07 15987 0.574E-04 0.836E-04
first order change of Fermi-energy -1.316228947144671E-002
force on displaced ion 20 direction 1 : -69.017 4.309 -11.209
Born effective charge ion 20 direction 1 : 0.261 -0.132 -0.055
Linear response progress:
Degree of freedom: 59/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136483632372E+00 -0.13648E+00 0.59519E-02 23630 0.311E-01
RMM: 2 -0.122266086234E+00 0.14218E-01 -0.71538E-03 14726 0.778E-02 0.301E-01
RMM: 3 -0.118929592007E+00 0.33365E-02 -0.66205E-03 15124 0.553E-02 0.559E-01
RMM: 4 -0.125387306257E+00 -0.64577E-02 -0.79999E-04 15086 0.281E-02 0.202E+00
RMM: 5 -0.116185857729E+00 0.92014E-02 -0.17027E-03 15659 0.786E-02 0.133E-01
RMM: 6 -0.117277170812E+00 -0.10913E-02 -0.63716E-04 15064 0.483E-02 0.426E-02
RMM: 7 -0.117276453714E+00 0.71710E-06 -0.59389E-05 14557 0.112E-02 0.135E-02
first order change of Fermi-energy 0.145222747641538
force on displaced ion 20 direction 2 : 4.359 -50.022 -22.249
Born effective charge ion 20 direction 2 : -0.381 -1.476 -1.478
Linear response progress:
Degree of freedom: 60/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119375475172E+00 -0.11938E+00 0.31436E-02 21705 0.267E-01
RMM: 2 -0.113915894127E+00 0.54596E-02 -0.53580E-03 14786 0.606E-02 0.242E-01
RMM: 3 -0.111879333366E+00 0.20366E-02 -0.31070E-03 15192 0.387E-02 0.384E-01
RMM: 4 -0.115971740389E+00 -0.40924E-02 -0.48305E-04 15130 0.205E-02 0.160E+00
RMM: 5 -0.110049275608E+00 0.59225E-02 -0.10784E-03 15662 0.609E-02 0.105E-01
RMM: 6 -0.110708805572E+00 -0.65953E-03 -0.39389E-04 14997 0.384E-02 0.328E-02
RMM: 7 -0.110739480072E+00 -0.30674E-04 -0.23581E-05 14481 0.874E-03 0.998E-03
RMM: 8 -0.110777560689E+00 -0.38081E-04 -0.57479E-06 15661 0.159E-03 0.333E-03
RMM: 9 -0.110789009353E+00 -0.11449E-04 -0.56865E-06 15901 0.595E-04 0.111E-03
RMM: 10 -0.110789234573E+00 -0.22522E-06 -0.43099E-06 16242 0.228E-04 0.328E-04
first order change of Fermi-energy 0.104028601248041
force on displaced ion 20 direction 3 : -11.214 -22.169 -27.836
Born effective charge ion 20 direction 3 : -0.114 -0.996 -0.420
Linear response progress:
Degree of freedom: 61/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.917435632285E-01 -0.91744E-01 0.47669E-01 26205 0.359E-01
RMM: 2 -0.960851217453E-01 -0.43416E-02 -0.12952E-02 15889 0.930E-02 0.224E-01
RMM: 3 -0.950792554354E-01 0.10059E-02 -0.30041E-03 15375 0.379E-02 0.270E-01
RMM: 4 -0.994080831764E-01 -0.43288E-02 -0.45214E-04 15569 0.186E-02 0.161E+00
RMM: 5 -0.937047816884E-01 0.57033E-02 -0.10100E-03 15740 0.586E-02 0.118E-01
RMM: 6 -0.945721639696E-01 -0.86738E-03 -0.65460E-04 15843 0.432E-02 0.351E-02
RMM: 7 -0.945741611479E-01 -0.19972E-05 -0.68555E-05 15403 0.105E-02 0.162E-02
first order change of Fermi-energy 8.343839852759105E-002
force on displaced ion 21 direction 1 : -41.734 -0.874 1.251
Born effective charge ion 21 direction 1 : 1.580 -0.437 -1.435
Linear response progress:
Degree of freedom: 62/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125598752523E+00 -0.12560E+00 0.11671E-01 26485 0.325E-01
RMM: 2 -0.106876559682E+00 0.18722E-01 -0.11369E-02 15489 0.928E-02 0.244E-01
RMM: 3 -0.106264750622E+00 0.61181E-03 -0.15036E-03 15568 0.315E-02 0.161E-01
RMM: 4 -0.114416628154E+00 -0.81519E-02 -0.63022E-04 15802 0.221E-02 0.218E+00
RMM: 5 -0.103956287809E+00 0.10460E-01 -0.13717E-03 15915 0.711E-02 0.144E-01
RMM: 6 -0.105833280460E+00 -0.18770E-02 -0.59765E-04 16383 0.549E-02 0.409E-02
RMM: 7 -0.105878824930E+00 -0.45544E-04 -0.77816E-05 15320 0.125E-02 0.125E-02
RMM: 8 -0.105867584920E+00 0.11240E-04 -0.11442E-05 15924 0.277E-03 0.306E-03
RMM: 9 -0.105864371312E+00 0.32136E-05 -0.66314E-06 16012 0.114E-03 0.154E-03
first order change of Fermi-energy -0.156325816704528
force on displaced ion 21 direction 2 : -0.882 -52.476 0.912
Born effective charge ion 21 direction 2 : -0.048 2.602 0.134
Linear response progress:
Degree of freedom: 63/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.103694175575E+00 -0.10369E+00 0.32156E-01 26087 0.349E-01
RMM: 2 -0.960059055886E-01 0.76883E-02 -0.11405E-02 15869 0.886E-02 0.224E-01
RMM: 3 -0.949496973397E-01 0.10562E-02 -0.28613E-03 15271 0.366E-02 0.136E-01
RMM: 4 -0.957018854484E-01 -0.75219E-03 -0.37834E-04 15815 0.172E-02 0.745E-01
RMM: 5 -0.945244105563E-01 0.11775E-02 -0.18697E-04 15455 0.244E-02 0.175E-01
RMM: 6 -0.945569066492E-01 -0.32496E-04 -0.34752E-04 15668 0.310E-02 0.180E-02
RMM: 7 -0.945430614334E-01 0.13845E-04 -0.22562E-05 15919 0.380E-03 0.115E-02
RMM: 8 -0.945323249180E-01 0.10737E-04 -0.67556E-06 15676 0.248E-03 0.340E-03
RMM: 9 -0.945301106728E-01 0.22142E-05 -0.97044E-07 16080 0.683E-04 0.117E-03
first order change of Fermi-energy -6.588151849973301E-002
force on displaced ion 21 direction 3 : 1.227 0.912 -41.547
Born effective charge ion 21 direction 3 : 0.027 -0.054 1.959
Linear response progress:
Degree of freedom: 64/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121455963093E+00 -0.12146E+00 0.35265E-01 26205 0.386E-01
RMM: 2 -0.105898566441E+00 0.15557E-01 -0.13788E-02 15168 0.990E-02 0.283E-01
RMM: 3 -0.104227704690E+00 0.16709E-02 -0.27848E-03 14941 0.414E-02 0.356E-01
RMM: 4 -0.110489221028E+00 -0.62615E-02 -0.51892E-04 15387 0.223E-02 0.194E+00
RMM: 5 -0.102096283578E+00 0.83929E-02 -0.14252E-03 15833 0.723E-02 0.139E-01
RMM: 6 -0.103292894825E+00 -0.11966E-02 -0.88880E-04 15750 0.497E-02 0.464E-02
RMM: 7 -0.103294939783E+00 -0.20450E-05 -0.38452E-05 15413 0.124E-02 0.152E-02
first order change of Fermi-energy -0.158188077618893
force on displaced ion 22 direction 1 : -64.320 -0.189 -15.312
Born effective charge ion 22 direction 1 : 2.026 0.371 1.852
Linear response progress:
Degree of freedom: 65/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116276176085E+00 -0.11628E+00 0.32246E-01 26338 0.365E-01
RMM: 2 -0.106564793938E+00 0.97114E-02 -0.12893E-02 15089 0.961E-02 0.275E-01
RMM: 3 -0.105276643363E+00 0.12882E-02 -0.26351E-03 15171 0.399E-02 0.540E-01
RMM: 4 -0.107432401447E+00 -0.21558E-02 -0.37280E-04 15196 0.231E-02 0.127E+00
RMM: 5 -0.103785487832E+00 0.36469E-02 -0.73125E-04 15730 0.574E-02 0.104E-01
RMM: 6 -0.104095383218E+00 -0.30990E-03 -0.30721E-04 15479 0.328E-02 0.336E-02
RMM: 7 -0.104117275204E+00 -0.21892E-04 -0.41446E-05 15301 0.835E-03 0.134E-02
RMM: 8 -0.104132568880E+00 -0.15294E-04 -0.37938E-05 16001 0.224E-03 0.378E-03
RMM: 9 -0.104135572844E+00 -0.30040E-05 -0.29786E-05 16045 0.103E-03 0.169E-03
first order change of Fermi-energy -0.168130093386876
force on displaced ion 22 direction 2 : -0.160 -58.753 -19.852
Born effective charge ion 22 direction 2 : 0.075 2.532 0.967
Linear response progress:
Degree of freedom: 66/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110028096490E+00 -0.11003E+00 0.48468E-02 25043 0.266E-01
RMM: 2 -0.102091736771E+00 0.79364E-02 -0.63888E-03 14686 0.681E-02 0.229E-01
RMM: 3 -0.110289646467E+00 -0.81979E-02 -0.14568E-03 15523 0.333E-02 0.226E+00
RMM: 4 -0.992215115412E-01 0.11068E-01 -0.15373E-03 15418 0.737E-02 0.286E-01
RMM: 5 -0.101254374722E+00 -0.20329E-02 -0.12282E-03 15263 0.640E-02 0.604E-02
RMM: 6 -0.101168220078E+00 0.86155E-04 -0.10283E-04 14944 0.127E-02 0.181E-02
RMM: 7 -0.101190203713E+00 -0.21984E-04 -0.12068E-05 15836 0.283E-03 0.767E-03
RMM: 8 -0.101212673535E+00 -0.22470E-04 -0.78187E-06 15867 0.149E-03 0.257E-03
RMM: 9 -0.101218432053E+00 -0.57585E-05 -0.81949E-06 16016 0.703E-04 0.102E-03
first order change of Fermi-energy 0.232046646208806
force on displaced ion 22 direction 3 : -15.302 -19.845 -27.520
Born effective charge ion 22 direction 3 : -0.511 -0.136 0.732
Linear response progress:
Degree of freedom: 67/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137230184521E+00 -0.13723E+00 -0.16251E-02 25049 0.302E-01
RMM: 2 -0.122588673896E+00 0.14642E-01 -0.99752E-03 14913 0.882E-02 0.142E+00
RMM: 3 -0.298507974038E+01 -0.28625E+01 -0.19775E-01 19325 0.315E-01 0.499E+01
RMM: 4 0.992589712957E+00 0.39777E+01 -0.37228E-01 20691 0.117E+00 0.297E+00
RMM: 5 -0.727930106642E-01 -0.10654E+01 -0.10957E-01 20888 0.852E-01 0.676E-01
RMM: 6 -0.114401412041E+00 -0.41608E-01 -0.90658E-03 15309 0.243E-01 0.107E-01
RMM: 7 -0.115638141071E+00 -0.12367E-02 -0.12797E-05 14994 0.478E-02 0.690E-02
RMM: 8 -0.115690446999E+00 -0.52306E-04 -0.38828E-05 15314 0.105E-02 0.195E-02
RMM: 9 -0.115702480160E+00 -0.12033E-04 0.42937E-06 15725 0.389E-03 0.380E-03
RMM: 10 -0.115709628002E+00 -0.71478E-05 0.28902E-05 15781 0.164E-03 0.306E-03
first order change of Fermi-energy 0.369715560493822
force on displaced ion 23 direction 1 : -41.886 -23.354 -0.484
Born effective charge ion 23 direction 1 : -0.603 0.228 -1.942
Linear response progress:
Degree of freedom: 68/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132120024388E+00 -0.13212E+00 -0.99095E-03 24770 0.284E-01
RMM: 2 -0.124187892095E+00 0.79321E-02 -0.98392E-03 14744 0.795E-02 0.199E+00
RMM: 3 -0.572451082939E+01 -0.56003E+01 -0.38075E-01 20864 0.437E-01 0.660E+01
RMM: 4 0.182468678834E+01 0.75492E+01 -0.65337E-01 22793 0.147E+00 0.395E+00
RMM: 5 -0.419851436159E-01 -0.18667E+01 -0.17347E-01 22714 0.105E+00 0.873E-01
RMM: 6 -0.112209557989E+00 -0.70224E-01 -0.18068E-02 16022 0.305E-01 0.139E-01
RMM: 7 -0.113952578310E+00 -0.17430E-02 0.65454E-04 15218 0.626E-02 0.558E-02
RMM: 8 -0.114108771873E+00 -0.15619E-03 0.34578E-04 15044 0.151E-02 0.162E-02
RMM: 9 -0.114115977638E+00 -0.72058E-05 0.76880E-04 15895 0.394E-03 0.341E-03
RMM: 10 -0.114121801444E+00 -0.58238E-05 0.27105E-04 15916 0.133E-03 0.118E-03
RMM: 11 -0.114124483898E+00 -0.26825E-05 0.18142E-04 16305 0.410E-04 0.376E-04
RMM: 12 -0.114124908962E+00 -0.42506E-06 0.62240E-05 16818 0.166E-04 0.199E-04
first order change of Fermi-energy 0.662699911740283
force on displaced ion 23 direction 2 : -23.301 -34.132 -10.882
Born effective charge ion 23 direction 2 : 0.035 0.215 -2.504
Linear response progress:
Degree of freedom: 69/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127466797781E+00 -0.12747E+00 0.41277E-02 24777 0.298E-01
RMM: 2 -0.114475145364E+00 0.12992E-01 -0.10304E-02 14922 0.838E-02 0.101E+00
RMM: 3 -0.154885249806E+01 -0.14344E+01 -0.98038E-02 18255 0.224E-01 0.381E+01
RMM: 4 0.536153364258E+00 0.20850E+01 -0.21683E-01 19310 0.937E-01 0.228E+00
RMM: 5 -0.859062016972E-01 -0.62206E+00 -0.73944E-02 19913 0.693E-01 0.526E-01
RMM: 6 -0.109977849610E+00 -0.24072E-01 -0.68008E-03 15130 0.191E-01 0.826E-02
RMM: 7 -0.110575655287E+00 -0.59781E-03 -0.20569E-04 14774 0.365E-02 0.685E-02
RMM: 8 -0.110584721291E+00 -0.90660E-05 -0.24832E-05 15325 0.765E-03 0.208E-02
first order change of Fermi-energy 0.224014547619800
force on displaced ion 23 direction 3 : -0.811 -10.609 -41.311
Born effective charge ion 23 direction 3 : -0.029 0.135 0.393
Linear response progress:
Degree of freedom: 70/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134447514485E+00 -0.13445E+00 0.24183E-02 24841 0.314E-01
RMM: 2 -0.117615612960E+00 0.16832E-01 -0.82322E-03 15103 0.845E-02 0.237E-01
RMM: 3 -0.125762712160E+00 -0.81471E-02 -0.20874E-03 15564 0.369E-02 0.237E+00
RMM: 4 -0.113580786695E+00 0.12182E-01 -0.15002E-03 15328 0.768E-02 0.298E-01
RMM: 5 -0.114921268247E+00 -0.13405E-02 -0.11899E-03 15326 0.671E-02 0.465E-02
RMM: 6 -0.114799202145E+00 0.12207E-03 -0.57000E-05 14723 0.954E-03 0.997E-03
RMM: 7 -0.114819537173E+00 -0.20335E-04 -0.52298E-06 15770 0.217E-03 0.832E-03
RMM: 8 -0.114830535716E+00 -0.10999E-04 -0.50741E-07 15992 0.722E-04 0.188E-03
RMM: 9 -0.114834202366E+00 -0.36667E-05 0.49178E-09 15628 0.507E-04 0.742E-04
first order change of Fermi-energy -3.105309570451409E-002
force on displaced ion 24 direction 1 : -49.780 3.471 9.864
Born effective charge ion 24 direction 1 : -0.131 -0.045 0.234
Linear response progress:
Degree of freedom: 71/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124364846069E+00 -0.12436E+00 0.32252E-02 23763 0.290E-01
RMM: 2 -0.113211663405E+00 0.11153E-01 -0.70915E-03 15190 0.758E-02 0.284E-01
RMM: 3 -0.181774414269E+00 -0.68563E-01 -0.59761E-03 15742 0.575E-02 0.630E+00
RMM: 4 -0.946924828496E-01 0.87082E-01 -0.98308E-03 15914 0.199E-01 0.409E-01
RMM: 5 -0.110502172767E+00 -0.15810E-01 -0.40085E-03 15625 0.145E-01 0.105E-01
RMM: 6 -0.111066159429E+00 -0.56399E-03 -0.33196E-04 15022 0.381E-02 0.363E-02
RMM: 7 -0.111080649120E+00 -0.14490E-04 -0.14279E-05 15094 0.657E-03 0.878E-03
RMM: 8 -0.111120312211E+00 -0.39663E-04 -0.67568E-06 15553 0.314E-03 0.272E-03
RMM: 9 -0.111123033755E+00 -0.27215E-05 -0.10481E-06 15884 0.925E-04 0.805E-04
first order change of Fermi-energy -0.123206938164155
force on displaced ion 24 direction 2 : 3.480 -33.629 -4.709
Born effective charge ion 24 direction 2 : -0.261 -0.126 0.372
Linear response progress:
Degree of freedom: 72/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142438032659E+00 -0.14244E+00 -0.19207E-02 25115 0.319E-01
RMM: 2 -0.118920599615E+00 0.23517E-01 -0.96713E-03 15057 0.908E-02 0.526E-01
RMM: 3 -0.451522595629E+00 -0.33260E+00 -0.27279E-02 16324 0.118E-01 0.138E+01
RMM: 4 -0.329101345364E-01 0.41861E+00 -0.44111E-02 16684 0.409E-01 0.853E-01
RMM: 5 -0.111543997338E+00 -0.78634E-01 -0.15457E-02 15791 0.296E-01 0.191E-01
RMM: 6 -0.115010860566E+00 -0.34669E-02 -0.12900E-03 15242 0.785E-02 0.814E-02
RMM: 7 -0.115065909351E+00 -0.55049E-04 -0.77737E-05 14811 0.150E-02 0.207E-02
RMM: 8 -0.115105460633E+00 -0.39551E-04 -0.21113E-05 15505 0.573E-03 0.496E-03
RMM: 9 -0.115117000846E+00 -0.11540E-04 -0.28030E-06 15772 0.224E-03 0.131E-03
RMM: 10 -0.115117404791E+00 -0.40394E-06 -0.45751E-07 16121 0.570E-04 0.424E-04
first order change of Fermi-energy -5.389918621493406E-002
force on displaced ion 24 direction 3 : 9.862 -4.702 -44.332
Born effective charge ion 24 direction 3 : -0.263 0.076 0.361
Linear response progress:
Degree of freedom: 73/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132589377265E+00 -0.13259E+00 0.25121E-02 24934 0.316E-01
RMM: 2 -0.115774188926E+00 0.16815E-01 -0.87258E-03 15112 0.896E-02 0.208E-01
RMM: 3 -0.118659258757E+00 -0.28851E-02 -0.15231E-03 15615 0.320E-02 0.156E+00
RMM: 4 -0.113375755421E+00 0.52835E-02 -0.72338E-04 15183 0.511E-02 0.234E-01
RMM: 5 -0.113561621227E+00 -0.18587E-03 -0.77080E-04 15084 0.476E-02 0.421E-02
RMM: 6 -0.113420486068E+00 0.14114E-03 -0.41825E-05 14985 0.703E-03 0.118E-02
RMM: 7 -0.113431719515E+00 -0.11233E-04 -0.55915E-06 15812 0.198E-03 0.781E-03
RMM: 8 -0.113439373554E+00 -0.76540E-05 -0.34398E-07 16055 0.625E-04 0.160E-03
first order change of Fermi-energy 3.769783186391429E-004
force on displaced ion 25 direction 1 : -42.207 6.174 -6.903
Born effective charge ion 25 direction 1 : -0.270 -0.084 -0.339
Linear response progress:
Degree of freedom: 74/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138343326446E+00 -0.13834E+00 -0.85946E-03 24500 0.312E-01
RMM: 2 -0.117616348114E+00 0.20727E-01 -0.81285E-03 15203 0.832E-02 0.282E-01
RMM: 3 -0.156876165287E+00 -0.39260E-01 -0.41839E-03 15729 0.505E-02 0.483E+00
RMM: 4 -0.105665660274E+00 0.51211E-01 -0.60315E-03 15769 0.155E-01 0.315E-01
RMM: 5 -0.114601416125E+00 -0.89358E-02 -0.28671E-03 15383 0.119E-01 0.118E-01
RMM: 6 -0.114683663287E+00 -0.82247E-04 -0.20199E-04 14962 0.275E-02 0.198E-02
RMM: 7 -0.114686151238E+00 -0.24880E-05 -0.87905E-06 15620 0.371E-03 0.557E-03
first order change of Fermi-energy 1.639144258998027E-002
force on displaced ion 25 direction 2 : 6.207 -53.148 9.259
Born effective charge ion 25 direction 2 : -0.015 0.177 0.086
Linear response progress:
Degree of freedom: 75/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125950475364E+00 -0.12595E+00 0.32006E-02 23832 0.295E-01
RMM: 2 -0.113549015974E+00 0.12401E-01 -0.73381E-03 15368 0.773E-02 0.252E-01
RMM: 3 -0.149068193263E+00 -0.35519E-01 -0.34570E-03 15641 0.467E-02 0.458E+00
RMM: 4 -0.103100245294E+00 0.45968E-01 -0.55292E-03 15782 0.147E-01 0.308E-01
RMM: 5 -0.111234320341E+00 -0.81341E-02 -0.25646E-03 15504 0.114E-01 0.825E-02
RMM: 6 -0.111297834600E+00 -0.63514E-04 -0.15106E-04 14906 0.240E-02 0.340E-02
RMM: 7 -0.111326194495E+00 -0.28360E-04 -0.90311E-06 15581 0.354E-03 0.730E-03
RMM: 8 -0.111346528371E+00 -0.20334E-04 -0.13851E-06 15574 0.178E-03 0.222E-03
RMM: 9 -0.111351851762E+00 -0.53234E-05 -0.18878E-07 15869 0.695E-04 0.513E-04
first order change of Fermi-energy -8.355730666957939E-002
force on displaced ion 25 direction 3 : -6.900 9.189 -34.688
Born effective charge ion 25 direction 3 : -0.369 -0.223 0.219
Linear response progress:
Degree of freedom: 76/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133990106723E+00 -0.13399E+00 0.33188E-02 24601 0.302E-01
RMM: 2 -0.118976990985E+00 0.15013E-01 -0.80290E-03 15246 0.795E-02 0.654E-01
RMM: 3 -0.686712289395E+00 -0.56774E+00 -0.42525E-02 16860 0.147E-01 0.251E+01
RMM: 4 0.163668255250E+00 0.85038E+00 -0.10049E-01 17694 0.668E-01 0.150E+00
RMM: 5 -0.104926495678E+00 -0.26859E+00 -0.45303E-02 16898 0.497E-01 0.311E-01
RMM: 6 -0.115147169440E+00 -0.10221E-01 -0.33912E-03 15293 0.129E-01 0.108E-01
RMM: 7 -0.115450881864E+00 -0.30371E-03 -0.16727E-04 14948 0.259E-02 0.568E-02
RMM: 8 -0.115481637743E+00 -0.30756E-04 -0.81045E-06 15369 0.766E-03 0.997E-03
RMM: 9 -0.115499239110E+00 -0.17601E-04 -0.16065E-06 15620 0.358E-03 0.422E-03
RMM: 10 -0.115502784273E+00 -0.35452E-05 -0.36860E-07 15915 0.131E-03 0.176E-03
first order change of Fermi-energy -3.679384915211692E-003
force on displaced ion 26 direction 1 : -49.346 8.907 2.523
Born effective charge ion 26 direction 1 : 0.220 -0.104 0.221
Linear response progress:
Degree of freedom: 77/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124367405424E+00 -0.12437E+00 0.27897E-02 23987 0.286E-01
RMM: 2 -0.113473226030E+00 0.10894E-01 -0.67325E-03 15450 0.739E-02 0.479E-01
RMM: 3 -0.395185544380E+00 -0.28171E+00 -0.19925E-02 16324 0.104E-01 0.127E+01
RMM: 4 -0.414339912780E-01 0.35375E+00 -0.37828E-02 16707 0.380E-01 0.761E-01
RMM: 5 -0.108261600916E+00 -0.66828E-01 -0.14099E-02 15799 0.278E-01 0.169E-01
RMM: 6 -0.110904402160E+00 -0.26428E-02 -0.99453E-04 15075 0.695E-02 0.771E-02
RMM: 7 -0.110969494341E+00 -0.65092E-04 -0.34570E-05 14793 0.126E-02 0.174E-02
RMM: 8 -0.111012631985E+00 -0.43138E-04 -0.18621E-06 15494 0.533E-03 0.355E-03
RMM: 9 -0.111022534025E+00 -0.99020E-05 -0.16452E-06 15793 0.182E-03 0.109E-03
first order change of Fermi-energy -4.054410687475141E-002
force on displaced ion 26 direction 2 : 8.911 -32.074 0.809
Born effective charge ion 26 direction 2 : 0.064 0.128 0.184
Linear response progress:
Degree of freedom: 78/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137332982734E+00 -0.13733E+00 0.24080E-02 25292 0.307E-01
RMM: 2 -0.117188887398E+00 0.20144E-01 -0.10290E-02 15297 0.914E-02 0.337E-01
RMM: 3 -0.206952287654E+00 -0.89763E-01 -0.97332E-03 15883 0.713E-02 0.724E+00
RMM: 4 -0.921126971270E-01 0.11484E+00 -0.12577E-02 15896 0.227E-01 0.484E-01
RMM: 5 -0.112986507457E+00 -0.20874E-01 -0.51813E-03 15488 0.165E-01 0.114E-01
RMM: 6 -0.113776494550E+00 -0.78999E-03 -0.40647E-04 14927 0.440E-02 0.517E-02
RMM: 7 -0.113786488320E+00 -0.99938E-05 -0.21112E-05 15023 0.832E-03 0.118E-02
first order change of Fermi-energy 0.171138585767472
force on displaced ion 26 direction 3 : 2.514 0.799 -43.467
Born effective charge ion 26 direction 3 : -0.204 0.229 -1.971
Linear response progress:
Degree of freedom: 79/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124234158761E+00 -0.12423E+00 0.24547E-01 24919 0.375E-01
RMM: 2 -0.131833607013E+00 -0.75994E-02 -0.10740E-02 14914 0.918E-02 0.309E+00
RMM: 3 -0.138699038474E+02 -0.13738E+02 -0.93762E-01 22767 0.684E-01 0.980E+01
RMM: 4 0.415603686938E+01 0.18026E+02 -0.14296E+00 24802 0.202E+00 0.584E+00
RMM: 5 0.455475261039E-01 -0.41105E+01 -0.35590E-01 24376 0.142E+00 0.121E+00
RMM: 6 -0.107861529388E+00 -0.15341E+00 -0.41764E-02 18377 0.424E-01 0.229E-01
RMM: 7 -0.112535681138E+00 -0.46742E-02 -0.81855E-03 15243 0.942E-02 0.115E-01
RMM: 8 -0.112499666990E+00 0.36014E-04 -0.58693E-03 14540 0.258E-02 0.233E-02
RMM: 9 -0.112496418389E+00 0.32486E-05 -0.39892E-04 15674 0.739E-03 0.799E-03
RMM: 10 -0.112504039098E+00 -0.76207E-05 0.61624E-04 15887 0.250E-03 0.336E-03
RMM: 11 -0.112508468943E+00 -0.44298E-05 0.61872E-05 16437 0.821E-04 0.974E-04
first order change of Fermi-energy -0.912575671624927
force on displaced ion 27 direction 1 : -56.634 -20.039 10.057
Born effective charge ion 27 direction 1 : 1.515 0.187 3.285
Linear response progress:
Degree of freedom: 80/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113002066207E+00 -0.11300E+00 0.64925E-02 22908 0.294E-01
RMM: 2 -0.115901657945E+00 -0.28996E-02 -0.71896E-03 15343 0.717E-02 0.231E+00
RMM: 3 -0.775355166716E+01 -0.76377E+01 -0.51080E-01 21773 0.512E-01 0.755E+01
RMM: 4 0.242946797427E+01 0.10183E+02 -0.84248E-01 23567 0.163E+00 0.450E+00
RMM: 5 -0.933345532803E-02 -0.24388E+01 -0.21321E-01 22799 0.116E+00 0.974E-01
RMM: 6 -0.102268658100E+00 -0.92935E-01 -0.21719E-02 16751 0.341E-01 0.162E-01
RMM: 7 -0.105297307478E+00 -0.30286E-02 -0.22289E-03 14985 0.720E-02 0.640E-02
RMM: 8 -0.105304648128E+00 -0.73407E-05 -0.28834E-04 14588 0.187E-02 0.120E-02
RMM: 9 -0.105308156740E+00 -0.35086E-05 -0.16594E-04 15897 0.480E-03 0.476E-03
RMM: 10 -0.105315985527E+00 -0.78288E-05 0.22874E-04 16158 0.141E-03 0.230E-03
RMM: 11 -0.105319438525E+00 -0.34530E-05 0.42908E-05 16337 0.457E-04 0.104E-03
first order change of Fermi-energy -0.554649291020626
force on displaced ion 27 direction 2 : -20.034 -29.061 -2.399
Born effective charge ion 27 direction 2 : 0.444 -0.264 2.556
Linear response progress:
Degree of freedom: 81/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122516986617E+00 -0.12252E+00 0.29908E-01 24984 0.390E-01
RMM: 2 -0.115924410087E+00 0.65926E-02 -0.13270E-02 14605 0.104E-01 0.149E+00
RMM: 3 -0.317209033499E+01 -0.30562E+01 -0.21943E-01 19266 0.333E-01 0.513E+01
RMM: 4 0.106024042421E+01 0.42323E+01 -0.39605E-01 21398 0.119E+00 0.306E+00
RMM: 5 -0.667066476847E-01 -0.11269E+01 -0.13032E-01 22229 0.871E-01 0.711E-01
RMM: 6 -0.109271124310E+00 -0.42564E-01 -0.13854E-02 16181 0.252E-01 0.113E-01
RMM: 7 -0.110311405260E+00 -0.10403E-02 -0.10160E-03 14594 0.493E-02 0.756E-02
RMM: 8 -0.110278059341E+00 0.33346E-04 -0.80740E-05 14959 0.118E-02 0.270E-02
RMM: 9 -0.110285285958E+00 -0.72266E-05 0.13295E-05 15760 0.414E-03 0.743E-03
first order change of Fermi-energy -0.438482713477251
force on displaced ion 27 direction 3 : 10.093 -2.379 -47.662
Born effective charge ion 27 direction 3 : 0.076 -0.359 3.322
Linear response progress:
Degree of freedom: 82/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118842670401E+00 -0.11884E+00 0.22017E-01 25533 0.376E-01
RMM: 2 -0.109285524709E+00 0.95571E-02 -0.11650E-02 15202 0.948E-02 0.375E-01
RMM: 3 -0.167005104334E+00 -0.57720E-01 -0.54175E-03 15673 0.618E-02 0.580E+00
RMM: 4 -0.934621369511E-01 0.73543E-01 -0.88364E-03 15753 0.185E-01 0.451E-01
RMM: 5 -0.107346709547E+00 -0.13885E-01 -0.74523E-03 15766 0.147E-01 0.133E-01
RMM: 6 -0.107102617415E+00 0.24409E-03 -0.50137E-04 14807 0.329E-02 0.439E-02
RMM: 7 -0.107095989971E+00 0.66274E-05 -0.29239E-05 15804 0.484E-03 0.120E-02
first order change of Fermi-energy -0.170109784868056
force on displaced ion 28 direction 1 : -63.011 34.828 -12.817
Born effective charge ion 28 direction 1 : 1.187 -0.913 -0.473
Linear response progress:
Degree of freedom: 83/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111101093010E+00 -0.11110E+00 0.11544E-01 24734 0.321E-01
RMM: 2 -0.103335236178E+00 0.77659E-02 -0.91759E-03 14814 0.818E-02 0.340E-01
RMM: 3 -0.165905544724E+00 -0.62570E-01 -0.49744E-03 15720 0.572E-02 0.600E+00
RMM: 4 -0.868677692029E-01 0.79038E-01 -0.93785E-03 15847 0.191E-01 0.399E-01
RMM: 5 -0.101729206603E+00 -0.14861E-01 -0.53510E-03 15678 0.147E-01 0.118E-01
RMM: 6 -0.101961866182E+00 -0.23266E-03 -0.50112E-04 14664 0.347E-02 0.513E-02
RMM: 7 -0.101961010154E+00 0.85603E-06 -0.29430E-05 15603 0.495E-03 0.149E-02
first order change of Fermi-energy 2.395703438489161E-002
force on displaced ion 28 direction 2 : 34.874 -41.217 9.741
Born effective charge ion 28 direction 2 : -0.445 1.385 -0.626
Linear response progress:
Degree of freedom: 84/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128509599239E+00 -0.12851E+00 0.90258E-02 25720 0.347E-01
RMM: 2 -0.105791032460E+00 0.22719E-01 -0.10220E-02 15385 0.921E-02 0.458E-01
RMM: 3 -0.310436049049E+00 -0.20465E+00 -0.15007E-02 15846 0.957E-02 0.108E+01
RMM: 4 -0.537801688027E-01 0.25666E+00 -0.28989E-02 16416 0.330E-01 0.687E-01
RMM: 5 -0.103706850065E+00 -0.49927E-01 -0.20992E-02 16686 0.250E-01 0.195E-01
RMM: 6 -0.104184318930E+00 -0.47747E-03 -0.12194E-03 15206 0.607E-02 0.577E-02
RMM: 7 -0.104145091528E+00 0.39227E-04 -0.78722E-05 15550 0.997E-03 0.265E-02
RMM: 8 -0.104163755059E+00 -0.18664E-04 -0.10699E-05 15637 0.366E-03 0.504E-03
RMM: 9 -0.104167422570E+00 -0.36675E-05 -0.29706E-06 15671 0.194E-03 0.269E-03
first order change of Fermi-energy -0.407582912403415
force on displaced ion 28 direction 3 : -12.785 9.631 -44.315
Born effective charge ion 28 direction 3 : -0.494 -0.711 4.247
Linear response progress:
Degree of freedom: 85/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133562708158E+00 -0.13356E+00 0.86041E-02 24979 0.370E-01
RMM: 2 -0.109728664060E+00 0.23834E-01 -0.14059E-02 15057 0.106E-01 0.643E-01
RMM: 3 -0.623655606431E+00 -0.51393E+00 -0.33706E-02 16378 0.137E-01 0.217E+01
RMM: 4 0.992974804775E-01 0.72295E+00 -0.84246E-02 17383 0.596E-01 0.135E+00
RMM: 5 -0.102340350923E+00 -0.20164E+00 -0.46366E-02 17989 0.452E-01 0.341E-01
RMM: 6 -0.107766611659E+00 -0.54263E-02 -0.32177E-03 15413 0.115E-01 0.657E-02
RMM: 7 -0.107841410861E+00 -0.74799E-04 -0.15723E-04 14923 0.187E-02 0.536E-02
RMM: 8 -0.107866409048E+00 -0.24998E-04 -0.15497E-06 15708 0.493E-03 0.923E-03
RMM: 9 -0.107879775570E+00 -0.13367E-04 0.45380E-05 15582 0.277E-03 0.306E-03
RMM: 10 -0.107880265916E+00 -0.49035E-06 0.73323E-05 15942 0.109E-03 0.826E-04
first order change of Fermi-energy 0.471673700466790
force on displaced ion 29 direction 1 : -44.007 -8.615 1.663
Born effective charge ion 29 direction 1 : 2.233 1.359 -1.413
Linear response progress:
Degree of freedom: 86/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134281097937E+00 -0.13428E+00 0.28261E-02 24826 0.365E-01
RMM: 2 -0.107748898169E+00 0.26532E-01 -0.10127E-02 14969 0.869E-02 0.386E-01
RMM: 3 -0.215597559991E+00 -0.10785E+00 -0.75507E-03 15750 0.691E-02 0.787E+00
RMM: 4 -0.800107397126E-01 0.13559E+00 -0.15922E-02 16204 0.246E-01 0.509E-01
RMM: 5 -0.105510511912E+00 -0.25500E-01 -0.80308E-03 16051 0.187E-01 0.154E-01
RMM: 6 -0.105996412858E+00 -0.48590E-03 -0.59702E-04 15116 0.440E-02 0.498E-02
RMM: 7 -0.106017884515E+00 -0.21472E-04 -0.55742E-06 15544 0.601E-03 0.138E-02
RMM: 8 -0.106053610858E+00 -0.35726E-04 0.40530E-05 15535 0.353E-03 0.336E-03
RMM: 9 -0.106053249701E+00 0.36116E-06 0.54494E-05 15944 0.124E-03 0.184E-03
first order change of Fermi-energy 6.573659439251811E-002
force on displaced ion 29 direction 2 : -8.601 -50.272 34.865
Born effective charge ion 29 direction 2 : 0.778 1.042 -0.056
Linear response progress:
Degree of freedom: 87/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158106175338E+00 -0.15811E+00 -0.90551E-02 25183 0.388E-01
RMM: 2 -0.112368562380E+00 0.45738E-01 -0.13538E-02 14777 0.952E-02 0.516E-01
RMM: 3 -0.365751422233E+00 -0.25338E+00 -0.17394E-02 16067 0.100E-01 0.120E+01
RMM: 4 -0.481604002709E-01 0.31759E+00 -0.35636E-02 16675 0.363E-01 0.747E-01
RMM: 5 -0.108686642737E+00 -0.60526E-01 -0.16882E-02 16640 0.272E-01 0.209E-01
RMM: 6 -0.110149283723E+00 -0.14626E-02 -0.13815E-03 15055 0.665E-02 0.699E-02
RMM: 7 -0.110155775602E+00 -0.64919E-05 -0.75665E-05 15177 0.957E-03 0.141E-02
first order change of Fermi-energy 0.104584309061517
force on displaced ion 29 direction 3 : 1.690 34.862 -61.075
Born effective charge ion 29 direction 3 : 0.036 -0.531 0.603
Linear response progress:
Degree of freedom: 88/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.170025023569E+00 -0.17003E+00 -0.10487E-01 25695 0.413E-01
RMM: 2 -0.116646199969E+00 0.53379E-01 -0.15493E-02 14718 0.107E-01 0.298E-01
RMM: 3 -0.119972697511E+00 -0.33265E-02 -0.19199E-03 15127 0.385E-02 0.160E+00
RMM: 4 -0.114707091167E+00 0.52656E-02 -0.79911E-04 14985 0.524E-02 0.442E-01
RMM: 5 -0.114769535512E+00 -0.62444E-04 -0.95020E-04 15260 0.554E-02 0.602E-02
RMM: 6 -0.114576841286E+00 0.19269E-03 -0.89527E-05 15621 0.874E-03 0.134E-02
RMM: 7 -0.114586470999E+00 -0.96297E-05 -0.11655E-05 15791 0.284E-03 0.669E-03
first order change of Fermi-energy 0.230983662589790
force on displaced ion 30 direction 1 : -72.341 -26.080 6.794
Born effective charge ion 30 direction 1 : 1.857 0.987 -0.193
Linear response progress:
Degree of freedom: 89/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123937586830E+00 -0.12394E+00 0.12047E-01 24786 0.369E-01
RMM: 2 -0.107098712390E+00 0.16839E-01 -0.93413E-03 14992 0.889E-02 0.259E-01
RMM: 3 -0.111312801909E+00 -0.42141E-02 -0.11211E-03 15508 0.305E-02 0.170E+00
RMM: 4 -0.105070681077E+00 0.62421E-02 -0.72016E-04 15204 0.551E-02 0.275E-01
RMM: 5 -0.105580376456E+00 -0.50970E-03 -0.84732E-04 15335 0.525E-02 0.419E-02
RMM: 6 -0.105518211176E+00 0.62165E-04 -0.53825E-05 15231 0.814E-03 0.150E-02
RMM: 7 -0.105559370045E+00 -0.41159E-04 -0.73114E-06 15809 0.250E-03 0.108E-02
RMM: 8 -0.105577839510E+00 -0.18469E-04 -0.25266E-06 15885 0.136E-03 0.320E-03
RMM: 9 -0.105576399190E+00 0.14403E-05 0.25088E-06 15876 0.732E-04 0.821E-04
first order change of Fermi-energy 0.157596209850919
force on displaced ion 30 direction 2 : -26.060 -46.845 20.325
Born effective charge ion 30 direction 2 : 0.983 1.355 -0.953
Linear response progress:
Degree of freedom: 90/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119859218799E+00 -0.11986E+00 0.14831E-01 25054 0.361E-01
RMM: 2 -0.106237845165E+00 0.13621E-01 -0.92764E-03 15064 0.925E-02 0.254E-01
RMM: 3 -0.123492519816E+00 -0.17255E-01 -0.20274E-03 15419 0.382E-02 0.320E+00
RMM: 4 -0.101050513494E+00 0.22442E-01 -0.27170E-03 15521 0.103E-01 0.248E-01
RMM: 5 -0.104926052046E+00 -0.38755E-02 -0.16404E-03 15428 0.823E-02 0.707E-02
RMM: 6 -0.104911091633E+00 0.14960E-04 -0.11542E-04 14986 0.180E-02 0.208E-02
RMM: 7 -0.104940349776E+00 -0.29258E-04 -0.83442E-06 15778 0.320E-03 0.136E-02
RMM: 8 -0.104965739143E+00 -0.25389E-04 -0.20948E-06 15685 0.166E-03 0.276E-03
RMM: 9 -0.104966486991E+00 -0.74785E-06 -0.34175E-07 15772 0.843E-04 0.853E-04
first order change of Fermi-energy -3.601823798589088E-002
force on displaced ion 30 direction 3 : 6.801 20.325 -41.234
Born effective charge ion 30 direction 3 : -0.221 -0.765 1.016
Linear response progress:
Degree of freedom: 91/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142852704767E+00 -0.14285E+00 0.97331E-02 25378 0.391E-01
RMM: 2 -0.118024441118E+00 0.24828E-01 -0.12142E-02 14642 0.110E-01 0.387E-01
RMM: 3 -0.228591325511E+00 -0.11057E+00 -0.91309E-03 15751 0.761E-02 0.798E+00
RMM: 4 -0.887727310549E-01 0.13982E+00 -0.16949E-02 16080 0.250E-01 0.515E-01
RMM: 5 -0.114940521359E+00 -0.26168E-01 -0.76470E-03 15705 0.191E-01 0.136E-01
RMM: 6 -0.115383415971E+00 -0.44289E-03 -0.63603E-04 14863 0.424E-02 0.656E-02
RMM: 7 -0.115339663036E+00 0.43753E-04 -0.28299E-05 15362 0.622E-03 0.172E-02
RMM: 8 -0.115366497268E+00 -0.26834E-04 -0.42541E-06 15537 0.336E-03 0.590E-03
RMM: 9 -0.115374731360E+00 -0.82341E-05 0.13949E-06 15787 0.145E-03 0.127E-03
first order change of Fermi-energy -0.307414600570466
force on displaced ion 31 direction 1 : -58.384 -4.040 -11.402
Born effective charge ion 31 direction 1 : 1.276 -0.575 1.888
Linear response progress:
Degree of freedom: 92/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108747624162E+00 -0.10875E+00 0.12266E-02 20975 0.275E-01
RMM: 2 -0.104173200709E+00 0.45744E-02 -0.53752E-03 15044 0.635E-02 0.210E-01
RMM: 3 -0.113697254049E+00 -0.95241E-02 -0.13396E-03 15538 0.311E-02 0.241E+00
RMM: 4 -0.100921896491E+00 0.12775E-01 -0.15595E-03 15552 0.780E-02 0.213E-01
RMM: 5 -0.102970721866E+00 -0.20488E-02 -0.85681E-04 14906 0.634E-02 0.728E-02
RMM: 6 -0.102909357227E+00 0.61365E-04 -0.82954E-05 14306 0.129E-02 0.217E-02
RMM: 7 -0.102945041042E+00 -0.35684E-04 -0.34682E-06 15807 0.173E-03 0.669E-03
RMM: 8 -0.102986153408E+00 -0.41112E-04 -0.13724E-06 15445 0.137E-03 0.155E-03
RMM: 9 -0.102990100346E+00 -0.39469E-05 -0.84857E-08 15804 0.406E-04 0.535E-04
first order change of Fermi-energy 8.313633521306318E-003
force on displaced ion 31 direction 2 : -4.043 -21.902 -13.683
Born effective charge ion 31 direction 2 : -0.225 0.126 0.155
Linear response progress:
Degree of freedom: 93/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136368934127E+00 -0.13637E+00 0.11538E-01 24652 0.377E-01
RMM: 2 -0.118040289648E+00 0.18329E-01 -0.11358E-02 14611 0.102E-01 0.390E-01
RMM: 3 -0.239660684936E+00 -0.12162E+00 -0.10706E-02 15855 0.803E-02 0.837E+00
RMM: 4 -0.857282019564E-01 0.15393E+00 -0.17637E-02 16155 0.261E-01 0.521E-01
RMM: 5 -0.114589181860E+00 -0.28861E-01 -0.72692E-03 15635 0.197E-01 0.148E-01
RMM: 6 -0.115260338637E+00 -0.67116E-03 -0.50201E-04 14637 0.460E-02 0.671E-02
RMM: 7 -0.115243275058E+00 0.17064E-04 -0.27093E-05 15231 0.625E-03 0.184E-02
RMM: 8 -0.115274883778E+00 -0.31609E-04 -0.62211E-06 15479 0.349E-03 0.428E-03
RMM: 9 -0.115283028141E+00 -0.81444E-05 -0.97703E-07 15725 0.148E-03 0.153E-03
first order change of Fermi-energy -0.135442367729643
force on displaced ion 31 direction 3 : -11.403 -13.675 -56.677
Born effective charge ion 31 direction 3 : 0.386 -0.057 1.555
Linear response progress:
Degree of freedom: 94/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129726260309E+00 -0.12973E+00 0.66147E-02 24292 0.342E-01
RMM: 2 -0.115648625502E+00 0.14078E-01 -0.81299E-03 15070 0.920E-02 0.220E-01
RMM: 3 -0.118344291611E+00 -0.26957E-02 -0.20618E-03 15429 0.373E-02 0.157E+00
RMM: 4 -0.113095117914E+00 0.52492E-02 -0.74086E-04 15067 0.515E-02 0.285E-01
RMM: 5 -0.113304372043E+00 -0.20925E-03 -0.70500E-04 15024 0.492E-02 0.434E-02
RMM: 6 -0.113048395341E+00 0.25598E-03 -0.63166E-05 15213 0.741E-03 0.111E-02
RMM: 7 -0.113058805277E+00 -0.10410E-04 -0.39418E-06 15551 0.214E-03 0.697E-03
RMM: 8 -0.113077475345E+00 -0.18670E-04 -0.93074E-07 15865 0.921E-04 0.191E-03
RMM: 9 -0.113083364154E+00 -0.58888E-05 0.97728E-08 15618 0.443E-04 0.559E-04
first order change of Fermi-energy -6.311302315953338E-003
force on displaced ion 32 direction 1 : -38.137 -2.096 1.296
Born effective charge ion 32 direction 1 : 0.139 0.053 -0.000
Linear response progress:
Degree of freedom: 95/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128898905128E+00 -0.12890E+00 0.58698E-02 24171 0.341E-01
RMM: 2 -0.114709796525E+00 0.14189E-01 -0.78254E-03 15124 0.901E-02 0.223E-01
RMM: 3 -0.113623743102E+00 0.10861E-02 -0.22168E-03 15144 0.376E-02 0.636E-01
RMM: 4 -0.113571750414E+00 0.51993E-04 -0.28658E-04 15000 0.236E-02 0.698E-01
RMM: 5 -0.112071909307E+00 0.14998E-02 -0.74269E-04 15413 0.411E-02 0.562E-02
RMM: 6 -0.111890185748E+00 0.18172E-03 -0.12404E-04 14517 0.161E-02 0.173E-02
RMM: 7 -0.111914003889E+00 -0.23818E-04 -0.78320E-06 14892 0.399E-03 0.575E-03
RMM: 8 -0.111938096236E+00 -0.24092E-04 -0.11751E-06 15829 0.107E-03 0.142E-03
RMM: 9 -0.111942689358E+00 -0.45931E-05 -0.60428E-08 15826 0.385E-04 0.520E-04
first order change of Fermi-energy -5.702142183898751E-002
force on displaced ion 32 direction 2 : -2.097 -38.567 1.357
Born effective charge ion 32 direction 2 : 0.402 0.038 0.223
Linear response progress:
Degree of freedom: 96/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138342553909E+00 -0.13834E+00 0.15156E-02 24327 0.343E-01
RMM: 2 -0.119866242619E+00 0.18476E-01 -0.76348E-03 15173 0.888E-02 0.237E-01
RMM: 3 -0.120451062557E+00 -0.58482E-03 -0.20843E-03 15397 0.378E-02 0.117E+00
RMM: 4 -0.117759229363E+00 0.26918E-02 -0.50158E-04 14971 0.392E-02 0.430E-01
RMM: 5 -0.117150106946E+00 0.60912E-03 -0.78360E-04 15054 0.457E-02 0.412E-02
RMM: 6 -0.116873666634E+00 0.27644E-03 -0.74419E-05 14815 0.860E-03 0.107E-02
RMM: 7 -0.116892685835E+00 -0.19019E-04 -0.54026E-06 15655 0.226E-03 0.481E-03
RMM: 8 -0.116903221193E+00 -0.10535E-04 -0.11340E-06 15918 0.945E-04 0.215E-03
RMM: 9 -0.116905457987E+00 -0.22368E-05 0.91937E-08 15911 0.376E-04 0.741E-04
first order change of Fermi-energy 4.069891851445906E-002
force on displaced ion 32 direction 3 : 1.297 1.358 -59.851
Born effective charge ion 32 direction 3 : -0.104 -0.010 -0.403
Linear response progress:
Degree of freedom: 97/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135525252686E+00 -0.13553E+00 -0.11402E-02 24697 0.315E-01
RMM: 2 -0.119596320112E+00 0.15929E-01 -0.11030E-02 14724 0.932E-02 0.231E-01
RMM: 3 -0.118002872126E+00 0.15934E-02 -0.23055E-03 15357 0.387E-02 0.585E-01
RMM: 4 -0.118613463902E+00 -0.61059E-03 -0.31016E-04 15017 0.228E-02 0.893E-01
RMM: 5 -0.116336115738E+00 0.22773E-02 -0.73180E-04 15396 0.461E-02 0.628E-02
RMM: 6 -0.116283558239E+00 0.52557E-04 -0.14792E-04 14745 0.208E-02 0.190E-02
RMM: 7 -0.116296509772E+00 -0.12952E-04 -0.12113E-05 14761 0.494E-03 0.723E-03
RMM: 8 -0.116311508251E+00 -0.14998E-04 -0.18209E-06 15962 0.885E-04 0.180E-03
RMM: 9 -0.116319934898E+00 -0.84266E-05 -0.63487E-06 15837 0.506E-04 0.497E-04
first order change of Fermi-energy 5.432238631155606E-002
force on displaced ion 33 direction 1 : -41.905 -30.688 9.861
Born effective charge ion 33 direction 1 : -0.404 -0.133 -0.104
Linear response progress:
Degree of freedom: 98/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140626921986E+00 -0.14063E+00 -0.33359E-03 25208 0.331E-01
RMM: 2 -0.121094595202E+00 0.19532E-01 -0.10550E-02 14674 0.997E-02 0.259E-01
RMM: 3 -0.118629081801E+00 0.24655E-02 -0.30504E-03 15297 0.440E-02 0.360E-01
RMM: 4 -0.123752154491E+00 -0.51231E-02 -0.53825E-04 15240 0.217E-02 0.177E+00
RMM: 5 -0.116271875885E+00 0.74803E-02 -0.12508E-03 15699 0.671E-02 0.114E-01
RMM: 6 -0.117175756199E+00 -0.90388E-03 -0.55721E-04 15167 0.431E-02 0.309E-02
RMM: 7 -0.117182912783E+00 -0.71566E-05 -0.33749E-05 14773 0.957E-03 0.108E-02
first order change of Fermi-energy 2.342481907768867E-003
force on displaced ion 33 direction 2 : -30.774 -49.928 10.999
Born effective charge ion 33 direction 2 : 0.071 -0.365 0.873
Linear response progress:
Degree of freedom: 99/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144570445038E+00 -0.14457E+00 0.15051E-02 25498 0.362E-01
RMM: 2 -0.121635889682E+00 0.22935E-01 -0.12289E-02 14948 0.115E-01 0.260E-01
RMM: 3 -0.119090781391E+00 0.25451E-02 -0.29057E-03 15454 0.446E-02 0.168E-01
RMM: 4 -0.129985360845E+00 -0.10895E-01 -0.92609E-04 15751 0.260E-02 0.256E+00
RMM: 5 -0.115327096165E+00 0.14658E-01 -0.18573E-03 15942 0.839E-02 0.161E-01
RMM: 6 -0.117833412731E+00 -0.25063E-02 -0.12169E-03 15405 0.631E-02 0.404E-02
RMM: 7 -0.117846991536E+00 -0.13579E-04 -0.58417E-05 14993 0.136E-02 0.158E-02
RMM: 8 -0.117862852942E+00 -0.15861E-04 -0.29594E-06 15538 0.217E-03 0.349E-03
RMM: 9 -0.117871996723E+00 -0.91438E-05 -0.64466E-07 15660 0.110E-03 0.929E-04
first order change of Fermi-energy 5.711761131643733E-003
force on displaced ion 33 direction 3 : 9.862 10.992 -53.178
Born effective charge ion 33 direction 3 : -0.104 0.253 -0.551
Linear response progress:
Degree of freedom: 100/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145814732062E+00 -0.14581E+00 0.11291E-03 24433 0.352E-01
RMM: 2 -0.121095755948E+00 0.24719E-01 -0.90881E-03 14789 0.935E-02 0.291E-01
RMM: 3 -0.143051230244E+00 -0.21955E-01 -0.43535E-03 15527 0.534E-02 0.370E+00
RMM: 4 -0.113182385933E+00 0.29869E-01 -0.37294E-03 15530 0.120E-01 0.321E-01
RMM: 5 -0.118166638429E+00 -0.49843E-02 -0.20797E-03 15045 0.972E-02 0.769E-02
RMM: 6 -0.117878889820E+00 0.28775E-03 -0.25965E-04 14272 0.189E-02 0.156E-02
RMM: 7 -0.117860852680E+00 0.18037E-04 -0.10380E-05 15485 0.347E-03 0.157E-02
RMM: 8 -0.117877751430E+00 -0.16899E-04 -0.21126E-06 15860 0.129E-03 0.235E-03
RMM: 9 -0.117882297072E+00 -0.45456E-05 -0.29163E-07 15550 0.803E-04 0.111E-03
first order change of Fermi-energy 9.287256715129200E-002
force on displaced ion 34 direction 1 : -70.535 -1.576 -8.155
Born effective charge ion 34 direction 1 : -0.080 -0.010 -0.375
Linear response progress:
Degree of freedom: 101/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112375664645E+00 -0.11238E+00 0.55571E-03 19611 0.255E-01
RMM: 2 -0.108870159104E+00 0.35055E-02 -0.51934E-03 14583 0.567E-02 0.210E-01
RMM: 3 -0.114102433629E+00 -0.52323E-02 -0.14779E-03 15211 0.318E-02 0.193E+00
RMM: 4 -0.105984927771E+00 0.81175E-02 -0.10337E-03 15424 0.627E-02 0.232E-01
RMM: 5 -0.106899957809E+00 -0.91503E-03 -0.76660E-04 14802 0.546E-02 0.367E-02
RMM: 6 -0.106789521828E+00 0.11044E-03 -0.41266E-05 14267 0.822E-03 0.127E-02
RMM: 7 -0.106845721346E+00 -0.56200E-04 -0.34779E-06 15615 0.200E-03 0.508E-03
RMM: 8 -0.106868086323E+00 -0.22365E-04 -0.43214E-07 15712 0.732E-04 0.158E-03
RMM: 9 -0.106873290668E+00 -0.52043E-05 -0.99944E-08 15790 0.296E-04 0.361E-04
first order change of Fermi-energy -5.708609106891416E-003
force on displaced ion 34 direction 2 : -1.575 -17.383 -15.653
Born effective charge ion 34 direction 2 : -0.098 -0.068 0.119
Linear response progress:
Degree of freedom: 102/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141807578866E+00 -0.14181E+00 0.32667E-02 24380 0.355E-01
RMM: 2 -0.121357377593E+00 0.20450E-01 -0.87294E-03 14677 0.962E-02 0.277E-01
RMM: 3 -0.118429392249E+00 0.29280E-02 -0.47797E-03 14769 0.515E-02 0.204E-01
RMM: 4 -0.130982709057E+00 -0.12553E-01 -0.99703E-04 15677 0.260E-02 0.272E+00
RMM: 5 -0.114464613143E+00 0.16518E-01 -0.21146E-03 15986 0.897E-02 0.171E-01
RMM: 6 -0.117136003330E+00 -0.26714E-02 -0.86280E-04 15217 0.662E-02 0.478E-02
RMM: 7 -0.117186972229E+00 -0.50969E-04 -0.67339E-05 14534 0.151E-02 0.161E-02
RMM: 8 -0.117208050992E+00 -0.21079E-04 -0.28953E-06 15362 0.235E-03 0.383E-03
RMM: 9 -0.117221927547E+00 -0.13877E-04 -0.91511E-07 15617 0.120E-03 0.149E-03
RMM: 10 -0.117221945842E+00 -0.18295E-07 0.14586E-07 16086 0.335E-04 0.481E-04
first order change of Fermi-energy -1.294176565993510E-002
force on displaced ion 34 direction 3 : -8.163 -15.659 -53.695
Born effective charge ion 34 direction 3 : 0.135 0.032 0.003
Linear response progress:
Degree of freedom: 103/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141364679230E+00 -0.14136E+00 0.35248E-02 25450 0.363E-01
RMM: 2 -0.119415998785E+00 0.21949E-01 -0.10387E-02 14709 0.107E-01 0.255E-01
RMM: 3 -0.117682950212E+00 0.17330E-02 -0.31127E-03 15039 0.447E-02 0.557E-01
RMM: 4 -0.119059623510E+00 -0.13767E-02 -0.37703E-04 14781 0.234E-02 0.109E+00
RMM: 5 -0.115954236651E+00 0.31054E-02 -0.85982E-04 15323 0.515E-02 0.784E-02
RMM: 6 -0.116027042743E+00 -0.72806E-04 -0.17907E-04 14691 0.257E-02 0.246E-02
RMM: 7 -0.116031605019E+00 -0.45623E-05 -0.12180E-05 14406 0.611E-03 0.107E-02
first order change of Fermi-energy -1.004426849492424E-002
force on displaced ion 35 direction 1 : -53.867 -0.787 -9.293
Born effective charge ion 35 direction 1 : 0.026 -0.098 0.774
Linear response progress:
Degree of freedom: 104/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113648738726E+00 -0.11365E+00 -0.65226E-03 20542 0.262E-01
RMM: 2 -0.108786489338E+00 0.48622E-02 -0.52133E-03 14727 0.582E-02 0.199E-01
RMM: 3 -0.107778366282E+00 0.10081E-02 -0.91277E-04 15458 0.246E-02 0.370E-01
RMM: 4 -0.108614284281E+00 -0.83592E-03 -0.17194E-04 15125 0.149E-02 0.817E-01
RMM: 5 -0.106548581370E+00 0.20657E-02 -0.60983E-04 15680 0.387E-02 0.499E-02
RMM: 6 -0.106773651090E+00 -0.22507E-03 -0.80864E-05 14717 0.185E-02 0.152E-02
RMM: 7 -0.106833999715E+00 -0.60349E-04 -0.79318E-06 14573 0.434E-03 0.432E-03
RMM: 8 -0.106846377325E+00 -0.12378E-04 -0.34748E-07 15832 0.724E-04 0.207E-03
RMM: 9 -0.106851832706E+00 -0.54554E-05 -0.57815E-08 15906 0.330E-04 0.377E-04
first order change of Fermi-energy 6.596214238966391E-002
force on displaced ion 35 direction 2 : -0.800 -21.885 -20.269
Born effective charge ion 35 direction 2 : -0.242 -0.233 -0.362
Linear response progress:
Degree of freedom: 105/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143218112267E+00 -0.14322E+00 -0.12835E-02 24315 0.342E-01
RMM: 2 -0.120658499273E+00 0.22560E-01 -0.81390E-03 14782 0.901E-02 0.257E-01
RMM: 3 -0.119855297076E+00 0.80320E-03 -0.24695E-03 15430 0.389E-02 0.826E-01
RMM: 4 -0.119121197385E+00 0.73410E-03 -0.37499E-04 14913 0.291E-02 0.672E-01
RMM: 5 -0.117654709081E+00 0.14665E-02 -0.98939E-04 15181 0.460E-02 0.529E-02
RMM: 6 -0.117499685664E+00 0.15502E-03 -0.68746E-05 14437 0.136E-02 0.173E-02
RMM: 7 -0.117514246155E+00 -0.14560E-04 -0.80080E-06 15138 0.378E-03 0.560E-03
RMM: 8 -0.117525262894E+00 -0.11017E-04 -0.84898E-07 15930 0.814E-04 0.199E-03
RMM: 9 -0.117531662233E+00 -0.63993E-05 -0.44045E-07 15767 0.498E-04 0.568E-04
first order change of Fermi-energy 2.872618073898048E-002
force on displaced ion 35 direction 3 : -9.284 -20.266 -62.773
Born effective charge ion 35 direction 3 : 0.004 -0.035 -0.452
Linear response progress:
Degree of freedom: 106/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129863543823E+00 -0.12986E+00 0.82103E-02 25573 0.383E-01
RMM: 2 -0.111216201014E+00 0.18647E-01 -0.10419E-02 15229 0.108E-01 0.231E-01
RMM: 3 -0.122651312478E+00 -0.11435E-01 -0.23083E-03 15616 0.413E-02 0.264E+00
RMM: 4 -0.107443216677E+00 0.15208E-01 -0.19487E-03 15389 0.860E-02 0.250E-01
RMM: 5 -0.110063849612E+00 -0.26206E-02 -0.10031E-03 15355 0.703E-02 0.644E-02
RMM: 6 -0.109861353528E+00 0.20250E-03 -0.12401E-04 14820 0.150E-02 0.154E-02
RMM: 7 -0.109859898963E+00 0.14546E-05 -0.71355E-06 15785 0.271E-03 0.119E-02
first order change of Fermi-energy -0.176412155525152
force on displaced ion 36 direction 1 : -43.949 -1.555 -0.585
Born effective charge ion 36 direction 1 : 1.486 0.248 0.689
Linear response progress:
Degree of freedom: 107/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112887211251E+00 -0.11289E+00 0.15416E-01 25921 0.391E-01
RMM: 2 -0.992312343619E-01 0.13656E-01 -0.99414E-03 15549 0.105E-01 0.197E-01
RMM: 3 -0.989321492382E-01 0.29909E-03 -0.91035E-04 15741 0.265E-02 0.285E-01
RMM: 4 -0.100361803507E+00 -0.14297E-02 -0.18910E-04 15282 0.142E-02 0.957E-01
RMM: 5 -0.981685219167E-01 0.21933E-02 -0.49206E-04 15760 0.407E-02 0.669E-02
RMM: 6 -0.983833774772E-01 -0.21486E-03 -0.17167E-04 15416 0.238E-02 0.166E-02
RMM: 7 -0.984112700255E-01 -0.27893E-04 -0.14544E-05 15262 0.540E-03 0.631E-03
RMM: 8 -0.984278274613E-01 -0.16557E-04 -0.24512E-06 16016 0.159E-03 0.392E-03
RMM: 9 -0.984300449288E-01 -0.22175E-05 -0.54287E-08 16185 0.627E-04 0.102E-03
first order change of Fermi-energy -7.174087823800246E-002
force on displaced ion 36 direction 2 : -1.585 -27.220 -4.826
Born effective charge ion 36 direction 2 : 0.599 1.396 0.630
Linear response progress:
Degree of freedom: 108/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134832555708E+00 -0.13483E+00 0.52102E-02 26112 0.385E-01
RMM: 2 -0.109935436881E+00 0.24897E-01 -0.11882E-02 15391 0.113E-01 0.213E-01
RMM: 3 -0.109387827339E+00 0.54761E-03 -0.12728E-03 15596 0.321E-02 0.354E-01
RMM: 4 -0.110879310185E+00 -0.14915E-02 -0.21856E-04 15071 0.166E-02 0.100E+00
RMM: 5 -0.108446043509E+00 0.24333E-02 -0.47052E-04 15642 0.424E-02 0.740E-02
RMM: 6 -0.108584676937E+00 -0.13863E-03 -0.11775E-04 15342 0.249E-02 0.174E-02
RMM: 7 -0.108600984149E+00 -0.16307E-04 0.70371E-05 15111 0.561E-03 0.861E-03
RMM: 8 -0.108619878020E+00 -0.18894E-04 0.63845E-05 15911 0.189E-03 0.332E-03
RMM: 9 -0.108616556013E+00 0.33220E-05 0.40836E-05 16194 0.583E-04 0.971E-04
first order change of Fermi-energy -3.233447482898777E-002
force on displaced ion 36 direction 3 : -0.647 -4.824 -47.721
Born effective charge ion 36 direction 3 : 0.699 -0.209 1.609
Linear response progress:
Degree of freedom: 109/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136960283885E+00 -0.13696E+00 0.55009E-02 26113 0.380E-01
RMM: 2 -0.110401643852E+00 0.26559E-01 -0.12880E-02 15367 0.106E-01 0.235E-01
RMM: 3 -0.109066883420E+00 0.13348E-02 -0.16037E-03 15731 0.324E-02 0.140E-01
RMM: 4 -0.115275812891E+00 -0.62089E-02 -0.67853E-04 15834 0.229E-02 0.197E+00
RMM: 5 -0.106563465710E+00 0.87123E-02 -0.10916E-03 15833 0.637E-02 0.126E-01
RMM: 6 -0.108054858434E+00 -0.14914E-02 -0.50160E-04 15574 0.492E-02 0.355E-02
RMM: 7 -0.108116424347E+00 -0.61566E-04 -0.41014E-05 15303 0.108E-02 0.132E-02
RMM: 8 -0.108138849512E+00 -0.22425E-04 -0.43495E-06 15795 0.217E-03 0.264E-03
RMM: 9 -0.108141966276E+00 -0.31168E-05 -0.84564E-07 15842 0.908E-04 0.104E-03
first order change of Fermi-energy -7.489130636332275E-002
force on displaced ion 37 direction 1 : -48.940 16.640 -2.317
Born effective charge ion 37 direction 1 : 1.617 -0.245 1.380
Linear response progress:
Degree of freedom: 110/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119130689406E+00 -0.11913E+00 0.10640E-02 23820 0.295E-01
RMM: 2 -0.109362467128E+00 0.97682E-02 -0.75204E-03 15203 0.760E-02 0.190E-01
RMM: 3 -0.108490815059E+00 0.87165E-03 -0.90625E-04 15751 0.241E-02 0.104E-01
RMM: 4 -0.109256350054E+00 -0.76553E-03 -0.28639E-04 15783 0.152E-02 0.859E-01
RMM: 5 -0.107610350076E+00 0.16460E-02 -0.20410E-04 15401 0.276E-02 0.748E-02
RMM: 6 -0.107841298659E+00 -0.23095E-03 -0.10789E-04 15050 0.227E-02 0.167E-02
RMM: 7 -0.107871448121E+00 -0.30149E-04 -0.65740E-06 14706 0.407E-03 0.757E-03
RMM: 8 -0.107891812967E+00 -0.20365E-04 -0.78331E-07 15904 0.840E-04 0.108E-03
RMM: 9 -0.107893548429E+00 -0.17355E-05 -0.84506E-08 15749 0.370E-04 0.587E-04
first order change of Fermi-energy 2.739180638146044E-002
force on displaced ion 37 direction 2 : 16.642 -26.831 -10.791
Born effective charge ion 37 direction 2 : -0.499 0.241 -0.446
Linear response progress:
Degree of freedom: 111/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146314607521E+00 -0.14631E+00 0.53972E-02 25546 0.361E-01
RMM: 2 -0.121052698581E+00 0.25262E-01 -0.12382E-02 14637 0.107E-01 0.267E-01
RMM: 3 -0.118975714995E+00 0.20770E-02 -0.29898E-03 15418 0.408E-02 0.141E-01
RMM: 4 -0.120650738492E+00 -0.16750E-02 -0.57783E-04 15795 0.210E-02 0.119E+00
RMM: 5 -0.117532115528E+00 0.31186E-02 -0.39076E-04 15390 0.383E-02 0.118E-01
RMM: 6 -0.117846329323E+00 -0.31421E-03 -0.24043E-04 15192 0.324E-02 0.248E-02
RMM: 7 -0.117839007278E+00 0.73220E-05 -0.89090E-06 14648 0.531E-03 0.879E-03
first order change of Fermi-energy -1.765568585591071E-002
force on displaced ion 37 direction 3 : -2.320 -10.796 -62.040
Born effective charge ion 37 direction 3 : 0.463 -0.015 1.317
Linear response progress:
Degree of freedom: 112/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138183515802E+00 -0.13818E+00 0.33592E-02 25081 0.321E-01
RMM: 2 -0.120541033502E+00 0.17642E-01 -0.10380E-02 14814 0.971E-02 0.251E-01
RMM: 3 -0.118132992518E+00 0.24080E-02 -0.30319E-03 15462 0.417E-02 0.123E-01
RMM: 4 -0.117923927443E+00 0.20907E-03 -0.49975E-04 15697 0.188E-02 0.615E-01
RMM: 5 -0.117111642245E+00 0.81229E-03 -0.11908E-04 15022 0.203E-02 0.150E-01
RMM: 6 -0.116955561870E+00 0.15608E-03 -0.16974E-04 15036 0.209E-02 0.128E-02
first order change of Fermi-energy 1.382600530661637E-002
force on displaced ion 38 direction 1 : -50.951 21.232 -6.756
Born effective charge ion 38 direction 1 : -0.556 0.078 -0.622
Linear response progress:
Degree of freedom: 113/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124661233955E+00 -0.12466E+00 -0.27194E-03 23800 0.277E-01
RMM: 2 -0.114978454934E+00 0.96828E-02 -0.79215E-03 14994 0.763E-02 0.208E-01
RMM: 3 -0.113279798213E+00 0.16987E-02 -0.16606E-03 15482 0.318E-02 0.102E-01
RMM: 4 -0.112532274300E+00 0.74752E-03 -0.39299E-04 15482 0.157E-02 0.146E-01
RMM: 5 -0.112710966834E+00 -0.17869E-03 -0.37965E-05 14985 0.689E-03 0.369E-01
RMM: 6 -0.112269127365E+00 0.44184E-03 -0.93690E-05 15417 0.161E-02 0.220E-02
RMM: 7 -0.112346338944E+00 -0.77212E-04 -0.26493E-05 14934 0.848E-03 0.726E-03
RMM: 8 -0.112365998282E+00 -0.19659E-04 -0.19634E-06 14833 0.202E-03 0.265E-03
RMM: 9 -0.112369053318E+00 -0.30550E-05 -0.32830E-08 15992 0.329E-04 0.406E-04
first order change of Fermi-energy 1.367742669651228E-002
force on displaced ion 38 direction 2 : 21.089 -28.795 -5.518
Born effective charge ion 38 direction 2 : 0.038 -0.250 -0.164
Linear response progress:
Degree of freedom: 114/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.147524049622E+00 -0.14752E+00 0.37670E-02 25611 0.350E-01
RMM: 2 -0.123292367970E+00 0.24232E-01 -0.12173E-02 14765 0.109E-01 0.274E-01
RMM: 3 -0.120346565782E+00 0.29458E-02 -0.38639E-03 15266 0.468E-02 0.135E-01
RMM: 4 -0.120309551941E+00 0.37014E-04 -0.55930E-04 15660 0.205E-02 0.722E-01
RMM: 5 -0.119179623399E+00 0.11299E-02 -0.13685E-04 15043 0.238E-02 0.162E-01
RMM: 6 -0.119013658350E+00 0.16597E-03 -0.20366E-04 15112 0.241E-02 0.144E-02
RMM: 7 -0.119001703337E+00 0.11955E-04 -0.37114E-06 15715 0.195E-03 0.778E-03
RMM: 8 -0.119023555264E+00 -0.21852E-04 -0.12470E-06 15686 0.101E-03 0.106E-03
RMM: 9 -0.119024701295E+00 -0.11460E-05 -0.56184E-08 16032 0.303E-04 0.472E-04
first order change of Fermi-energy 4.211587600888578E-005
force on displaced ion 38 direction 3 : -6.723 -5.518 -62.330
Born effective charge ion 38 direction 3 : 0.028 -0.084 -0.425
Linear response progress:
Degree of freedom: 115/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137626194483E+00 -0.13763E+00 0.18806E-02 24414 0.318E-01
RMM: 2 -0.118791604647E+00 0.18835E-01 -0.85382E-03 14588 0.867E-02 0.254E-01
RMM: 3 -0.116428284813E+00 0.23633E-02 -0.30136E-03 14890 0.392E-02 0.130E-01
RMM: 4 -0.116443806777E+00 -0.15522E-04 -0.63885E-04 15505 0.202E-02 0.745E-01
RMM: 5 -0.115222633320E+00 0.12212E-02 -0.17198E-04 14901 0.243E-02 0.119E-01
RMM: 6 -0.115201966161E+00 0.20667E-04 -0.13204E-04 14479 0.225E-02 0.163E-02
RMM: 7 -0.115204432286E+00 -0.24661E-05 -0.30921E-06 14892 0.237E-03 0.774E-03
first order change of Fermi-energy 6.222905125752298E-004
force on displaced ion 39 direction 1 : -48.193 22.692 -4.387
Born effective charge ion 39 direction 1 : -0.016 -0.120 -0.615
Linear response progress:
Degree of freedom: 116/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119887972417E+00 -0.11989E+00 0.22705E-02 22240 0.273E-01
RMM: 2 -0.111683037616E+00 0.82049E-02 -0.62018E-03 14682 0.650E-02 0.216E-01
RMM: 3 -0.110140045379E+00 0.15430E-02 -0.16526E-03 15060 0.295E-02 0.113E-01
RMM: 4 -0.109963982981E+00 0.17606E-03 -0.44295E-04 15349 0.169E-02 0.575E-01
RMM: 5 -0.109239811109E+00 0.72417E-03 -0.10130E-04 15058 0.188E-02 0.102E-01
RMM: 6 -0.109249953174E+00 -0.10142E-04 -0.78311E-05 14527 0.176E-02 0.123E-02
first order change of Fermi-energy 2.715753692961176E-003
force on displaced ion 39 direction 2 : 22.830 -28.307 -7.817
Born effective charge ion 39 direction 2 : -0.173 -0.001 -0.520
Linear response progress:
Degree of freedom: 117/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143052947480E+00 -0.14305E+00 0.13231E-02 23998 0.326E-01
RMM: 2 -0.121072570099E+00 0.21980E-01 -0.85790E-03 15116 0.844E-02 0.254E-01
RMM: 3 -0.119166019460E+00 0.19066E-02 -0.22939E-03 15526 0.346E-02 0.140E-01
RMM: 4 -0.124211980169E+00 -0.50460E-02 -0.87995E-04 15726 0.236E-02 0.183E+00
RMM: 5 -0.116689576114E+00 0.75224E-02 -0.90717E-04 15704 0.589E-02 0.122E-01
RMM: 6 -0.117914761773E+00 -0.12252E-02 -0.39804E-04 15184 0.459E-02 0.315E-02
RMM: 7 -0.117943873100E+00 -0.29111E-04 -0.38881E-05 14620 0.950E-03 0.128E-02
RMM: 8 -0.117957646241E+00 -0.13773E-04 -0.25860E-06 15679 0.155E-03 0.204E-03
RMM: 9 -0.117960628806E+00 -0.29826E-05 -0.10921E-07 15716 0.811E-04 0.916E-04
first order change of Fermi-energy -1.540799174165608E-002
force on displaced ion 39 direction 3 : -4.361 -7.749 -68.456
Born effective charge ion 39 direction 3 : 0.000 -0.032 -0.114
Linear response progress:
Degree of freedom: 118/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139506753853E+00 -0.13951E+00 0.20585E-02 24814 0.320E-01
RMM: 2 -0.120720156611E+00 0.18787E-01 -0.92045E-03 14354 0.895E-02 0.265E-01
RMM: 3 -0.117846897502E+00 0.28733E-02 -0.39245E-03 14926 0.447E-02 0.130E-01
RMM: 4 -0.118281353500E+00 -0.43446E-03 -0.55841E-04 15522 0.194E-02 0.863E-01
RMM: 5 -0.116643287465E+00 0.16381E-02 -0.20990E-04 15138 0.280E-02 0.133E-01
RMM: 6 -0.116620910259E+00 0.22377E-04 -0.21696E-04 14776 0.260E-02 0.165E-02
RMM: 7 -0.116614576910E+00 0.63333E-05 -0.44312E-06 14861 0.276E-03 0.702E-03
first order change of Fermi-energy 1.367045185829419E-002
force on displaced ion 40 direction 1 : -49.953 21.658 -4.849
Born effective charge ion 40 direction 1 : -0.386 0.068 0.129
Linear response progress:
Degree of freedom: 119/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119505351630E+00 -0.11951E+00 0.20927E-02 22533 0.268E-01
RMM: 2 -0.113137416806E+00 0.63679E-02 -0.63223E-03 14510 0.649E-02 0.219E-01
RMM: 3 -0.111273498761E+00 0.18639E-02 -0.19718E-03 15056 0.320E-02 0.110E-01
RMM: 4 -0.111242447543E+00 0.31051E-04 -0.42892E-04 15484 0.164E-02 0.646E-01
RMM: 5 -0.110326050594E+00 0.91640E-03 -0.12622E-04 15079 0.210E-02 0.101E-01
RMM: 6 -0.110324598561E+00 0.14520E-05 -0.92762E-05 14616 0.193E-02 0.141E-02
first order change of Fermi-energy 1.459769410883105E-003
force on displaced ion 40 direction 2 : 21.780 -24.419 -5.481
Born effective charge ion 40 direction 2 : 0.163 -0.148 -0.592
Linear response progress:
Degree of freedom: 120/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144052395752E+00 -0.14405E+00 0.13491E-02 24341 0.328E-01
RMM: 2 -0.121847470549E+00 0.22205E-01 -0.87663E-03 14769 0.873E-02 0.259E-01
RMM: 3 -0.119717918185E+00 0.21296E-02 -0.24303E-03 15286 0.361E-02 0.134E-01
RMM: 4 -0.119133145087E+00 0.58477E-03 -0.75810E-04 15391 0.205E-02 0.521E-01
RMM: 5 -0.118572062726E+00 0.56108E-03 -0.10771E-04 14926 0.174E-02 0.166E-01
RMM: 6 -0.118432988001E+00 0.13907E-03 -0.84618E-05 14811 0.185E-02 0.118E-02
RMM: 7 -0.118436237050E+00 -0.32490E-05 -0.59685E-06 15422 0.228E-03 0.700E-03
first order change of Fermi-energy 7.418589296781519E-003
force on displaced ion 40 direction 3 : -4.861 -5.451 -68.878
Born effective charge ion 40 direction 3 : 0.145 -0.074 -0.559
Linear response progress:
Degree of freedom: 121/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134354998808E+00 -0.13435E+00 0.25853E-02 23383 0.312E-01
RMM: 2 -0.117536357899E+00 0.16819E-01 -0.68790E-03 14538 0.756E-02 0.244E-01
RMM: 3 -0.115590913498E+00 0.19454E-02 -0.24331E-03 15114 0.350E-02 0.163E-01
RMM: 4 -0.124951586112E+00 -0.93607E-02 -0.80353E-04 15727 0.228E-02 0.237E+00
RMM: 5 -0.112264675500E+00 0.12687E-01 -0.16798E-03 16054 0.777E-02 0.148E-01
RMM: 6 -0.114402692860E+00 -0.21380E-02 -0.67129E-04 15361 0.581E-02 0.405E-02
RMM: 7 -0.114473202326E+00 -0.70509E-04 -0.56009E-05 14674 0.126E-02 0.126E-02
RMM: 8 -0.114496644549E+00 -0.23442E-04 -0.31211E-06 15265 0.215E-03 0.229E-03
RMM: 9 -0.114501437955E+00 -0.47934E-05 -0.26320E-07 15764 0.803E-04 0.159E-03
first order change of Fermi-energy -8.976514062897234E-003
force on displaced ion 41 direction 1 : -51.351 23.918 -0.395
Born effective charge ion 41 direction 1 : 0.133 -0.124 0.181
Linear response progress:
Degree of freedom: 122/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116826199142E+00 -0.11683E+00 0.11265E-02 21337 0.261E-01
RMM: 2 -0.109843292112E+00 0.69829E-02 -0.50091E-03 14499 0.566E-02 0.202E-01
RMM: 3 -0.108641480067E+00 0.12018E-02 -0.10949E-03 14858 0.243E-02 0.110E-01
RMM: 4 -0.110487429372E+00 -0.18459E-02 -0.51601E-04 15424 0.182E-02 0.120E+00
RMM: 5 -0.107277322375E+00 0.32101E-02 -0.38140E-04 15544 0.383E-02 0.820E-02