Using device 1 (rank 2, local rank 2, local size 4) : Quadro GP100
Using device 0 (rank 1, local rank 1, local size 4) : Tesla P100-PCIE-16GB
Using device 2 (rank 3, local rank 3, local size 4) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla P100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR O C N H
POSCAR found : 4 types and 260 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 72 x 80...
creating 32 CUFFT plans with grid size 80 x 72 x 80...
creating 32 CUFFT plans with grid size 80 x 72 x 80...
creating 32 CUFFT plans with grid size 80 x 72 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.492726403898E+04 0.49273E+04 -0.35782E+05 9112 0.109E+03
DAV: 2 -0.135301642502E+04 -0.62803E+04 -0.60640E+04 11672 0.291E+02
DAV: 3 -0.197085936752E+04 -0.61784E+03 -0.61178E+03 10568 0.967E+01
DAV: 4 -0.198665161822E+04 -0.15792E+02 -0.15726E+02 11136 0.168E+01
DAV: 5 -0.198716626807E+04 -0.51465E+00 -0.51395E+00 11416 0.279E+00 0.709E+01
DAV: 6 -0.186405725269E+04 0.12311E+03 -0.22681E+02 10192 0.193E+01 0.382E+01
DAV: 7 -0.183955120917E+04 0.24506E+02 -0.69391E+01 10648 0.114E+01 0.176E+01
DAV: 8 -0.183741801666E+04 0.21332E+01 -0.12067E+01 10704 0.481E+00 0.648E+00
DAV: 9 -0.183736125625E+04 0.56760E-01 -0.18836E+00 10936 0.232E+00 0.250E+00
DAV: 10 -0.183735468283E+04 0.65734E-02 -0.84918E-01 11008 0.114E+00 0.115E+00
DAV: 11 -0.183734976536E+04 0.49175E-02 -0.14934E-01 10216 0.600E-01 0.525E-01
DAV: 12 -0.183735086216E+04 -0.10968E-02 -0.34869E-02 10416 0.320E-01 0.334E-01
DAV: 13 -0.183734950203E+04 0.13601E-02 -0.12088E-02 10176 0.247E-01 0.160E-01
DAV: 14 -0.183734729415E+04 0.22079E-02 -0.65859E-03 10648 0.194E-01 0.900E-02
DAV: 15 -0.183734663439E+04 0.65976E-03 -0.35506E-03 10776 0.127E-01 0.523E-02
DAV: 16 -0.183734653156E+04 0.10283E-03 -0.80337E-04 10448 0.537E-02 0.361E-02
DAV: 17 -0.183734650483E+04 0.26730E-04 -0.14171E-04 10408 0.262E-02 0.186E-02
DAV: 18 -0.183734650451E+04 0.32061E-06 -0.48089E-05 8920 0.201E-02
1 F= -.18373465E+04 E0= -.18373465E+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 -0.183734650472E+04 -0.20964E-06 -0.43371E-05 10760 0.120E-02
DAV: 2 -0.183734650538E+04 -0.66490E-06 -0.66488E-06 10472 0.343E-03
DAV: 3 -0.183734650539E+04 -0.11307E-07 -0.11307E-07 7888 0.419E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.416722844699E+04 -0.41672E+04 -0.29540E+03 24934 0.103E+02
RMM: 2 -0.317805136593E+04 0.98918E+03 -0.58146E+02 15437 0.307E+01
RMM: 3 -0.318677058126E+04 -0.87192E+01 -0.23432E+01 15900 0.544E+00
RMM: 4 -0.318745052768E+04 -0.67995E+00 -0.10608E+00 16484 0.115E+00
RMM: 5 -0.318747814094E+04 -0.27613E-01 -0.92181E-02 16440 0.286E-01
RMM: 6 -0.318748140128E+04 -0.32603E-02 -0.87772E-03 16605 0.812E-02
RMM: 7 -0.318748165608E+04 -0.25480E-03 -0.43957E-03 17248 0.401E-02
RMM: 8 -0.318748168585E+04 -0.29768E-04 -0.39175E-03 17477 0.321E-02
RMM: 9 -0.318748168306E+04 0.27924E-05 -0.36122E-03 17526 0.312E-02
RMM: 10 -0.318748169080E+04 -0.77456E-05 -0.40462E-03 17648 0.312E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.408215593237E+04 -0.40822E+04 -0.24529E+03 24342 0.103E+02
RMM: 2 -0.317659592791E+04 0.90556E+03 -0.56078E+02 15429 0.296E+01
RMM: 3 -0.318464697491E+04 -0.80510E+01 -0.21873E+01 15887 0.521E+00
RMM: 4 -0.318526280717E+04 -0.61583E+00 -0.99160E-01 16525 0.110E+00
RMM: 5 -0.318528852993E+04 -0.25723E-01 -0.85930E-02 16480 0.276E-01
RMM: 6 -0.318529152087E+04 -0.29909E-02 -0.79765E-03 16609 0.797E-02
RMM: 7 -0.318529176326E+04 -0.24239E-03 -0.37920E-03 17237 0.403E-02
RMM: 8 -0.318529178955E+04 -0.26285E-04 -0.31985E-03 17419 0.326E-02
RMM: 9 -0.318529178806E+04 0.14909E-05 -0.29377E-03 17430 0.317E-02
RMM: 10 -0.318529180010E+04 -0.12045E-04 -0.25942E-03 17616 0.316E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.415352150059E+04 -0.41535E+04 -0.29415E+03 24658 0.103E+02
RMM: 2 -0.317817562676E+04 0.97535E+03 -0.57031E+02 15432 0.299E+01
RMM: 3 -0.318610670204E+04 -0.79311E+01 -0.22024E+01 15866 0.527E+00
RMM: 4 -0.318672054089E+04 -0.61384E+00 -0.96993E-01 16442 0.111E+00
RMM: 5 -0.318674476427E+04 -0.24223E-01 -0.82611E-02 16408 0.275E-01
RMM: 6 -0.318674756620E+04 -0.28019E-02 -0.74166E-03 16641 0.787E-02
RMM: 7 -0.318674778057E+04 -0.21437E-03 -0.34787E-03 17314 0.398E-02
RMM: 8 -0.318674779303E+04 -0.12461E-04 -0.29824E-03 17573 0.325E-02
RMM: 9 -0.318674778862E+04 0.44098E-05 -0.31473E-03 17596 0.315E-02
RMM: 10 -0.318674779204E+04 -0.34183E-05 -0.22472E-03 17764 0.315E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.203179822993E+02 -0.20318E+02 -0.93546E+01 17348 0.440E+00
RMM: 2 -0.215777570735E+02 -0.12598E+01 -0.71513E-01 15250 0.890E-01
RMM: 3 -0.215921837830E+02 -0.14427E-01 -0.27605E-02 15951 0.133E-01
RMM: 4 -0.215931045072E+02 -0.92072E-03 -0.14972E-03 16060 0.305E-02
RMM: 5 -0.215931554570E+02 -0.50950E-04 -0.14030E-04 15758 0.783E-03
RMM: 6 -0.215931603994E+02 -0.49424E-05 -0.24242E-05 15583 0.311E-03
change of polarisation eV/A/(eV/A) component 1 : 43.187 -1.816 -2.815
dielectric tensor component 1 : 3.356 -0.099 -0.154
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.208840654011E+02 -0.20884E+02 -0.10073E+02 17272 0.430E+00
RMM: 2 -0.223729191515E+02 -0.14889E+01 -0.69986E-01 15202 0.868E-01
RMM: 3 -0.223869278631E+02 -0.14009E-01 -0.28054E-02 15908 0.131E-01
RMM: 4 -0.223878690132E+02 -0.94115E-03 -0.15033E-03 16081 0.301E-02
RMM: 5 -0.223879203108E+02 -0.51298E-04 -0.15471E-04 15848 0.774E-03
RMM: 6 -0.223879255166E+02 -0.52058E-05 -0.25508E-05 15527 0.309E-03
change of polarisation eV/A/(eV/A) component 2 : -1.816 44.776 4.486
dielectric tensor component 2 : -0.099 3.442 0.245
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.218447439756E+02 -0.21845E+02 -0.10853E+02 17284 0.434E+00
RMM: 2 -0.263993264813E+02 -0.45546E+01 -0.79557E-01 15266 0.891E-01
RMM: 3 -0.264168161594E+02 -0.17490E-01 -0.31935E-02 15945 0.136E-01
RMM: 4 -0.264180275576E+02 -0.12114E-02 -0.17999E-03 16093 0.313E-02
RMM: 5 -0.264180974200E+02 -0.69862E-04 -0.18313E-04 15810 0.804E-03
RMM: 6 -0.264181045463E+02 -0.71263E-05 -0.28171E-05 15411 0.319E-03
change of polarisation eV/A/(eV/A) component 3 : -2.815 4.486 52.837
dielectric tensor component 3 : -0.154 0.245 3.882
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.203179822993E+02 -0.20318E+02 -0.93546E+01 17348 0.440E+00
RMM: 2 -0.215777570735E+02 -0.12598E+01 -0.71513E-01 15250 0.890E-01 0.114E+01
RMM: 3 -0.136294410537E+02 0.79483E+01 -0.13917E+01 15671 0.338E+00 0.523E+00
RMM: 4 -0.121817882363E+02 0.14477E+01 -0.15970E+00 15822 0.130E+00 0.244E+00
RMM: 5 -0.100117708175E+02 0.21700E+01 -0.55706E-01 15844 0.701E-01 0.111E+00
RMM: 6 -0.908626307756E+01 0.92551E+00 -0.20554E-02 15911 0.329E-01 0.769E-01
RMM: 7 -0.880570063821E+01 0.28056E+00 0.88666E-02 15835 0.143E-01 0.445E-01
RMM: 8 -0.844760304380E+01 0.35810E+00 0.12403E-01 15990 0.142E-01 0.138E-01
RMM: 9 -0.837408721048E+01 0.73516E-01 0.14526E-01 16361 0.552E-02 0.812E-02
RMM: 10 -0.838200989017E+01 -0.79227E-02 0.15570E-01 16405 0.286E-02 0.414E-02
RMM: 11 -0.840148536537E+01 -0.19475E-01 0.16683E-01 16732 0.162E-02 0.199E-02
RMM: 12 -0.841000330420E+01 -0.85179E-02 0.18379E-01 17068 0.995E-03 0.962E-03
RMM: 13 -0.841358095366E+01 -0.35776E-02 0.21049E-01 17805 0.638E-03 0.437E-03
RMM: 14 -0.841184718344E+01 0.17338E-02 0.24444E-01 18836 0.478E-03 0.221E-03
RMM: 15 -0.840720972006E+01 0.46375E-02 0.29536E-01 19066 0.432E-03 0.104E-03
RMM: 16 -0.840160719374E+01 0.56025E-02 0.34979E-01 19077 0.416E-03 0.524E-04
RMM: 17 -0.840081216655E+01 0.79503E-03 0.35812E-01 19209 0.412E-03 0.283E-04
RMM: 18 -0.840507183574E+01 -0.42597E-02 0.31292E-01 19653 0.411E-03 0.143E-04
RMM: 19 -0.840458143764E+01 0.49040E-03 0.31748E-01 19827 0.409E-03 0.887E-05
RMM: 20 -0.840669910941E+01 -0.21177E-02 0.29606E-01 20232 0.409E-03 0.659E-05
RMM: 21 -0.841301091628E+01 -0.63118E-02 0.23324E-01 20472 0.408E-03 0.449E-05
RMM: 22 -0.841294538605E+01 0.65530E-04 0.23402E-01 20759 0.408E-03 0.434E-05
RMM: 23 -0.841436844173E+01 -0.14231E-02 0.21989E-01 20933 0.408E-03 0.343E-05
RMM: 24 -0.841380189132E+01 0.56655E-03 0.22558E-01 21113 0.408E-03 0.385E-05
RMM: 25 -0.841417781846E+01 -0.37593E-03 0.22205E-01 21202 0.407E-03 0.269E-05
RMM: 26 -0.841371971591E+01 0.45810E-03 0.22659E-01 21342 0.407E-03 0.356E-05
RMM: 27 -0.841439651826E+01 -0.67680E-03 0.21991E-01 21365 0.407E-03 0.232E-05
RMM: 28 -0.841284641096E+01 0.15501E-02 0.23537E-01 21432 0.407E-03 0.332E-05
RMM: 29 -0.841552635401E+01 -0.26799E-02 0.20867E-01 21470 0.407E-03 0.200E-05
RMM: 30 -0.841295887465E+01 0.25675E-02 0.23426E-01 21479 0.407E-03 0.302E-05
RMM: 31 -0.841434994342E+01 -0.13911E-02 0.22045E-01 21482 0.407E-03 0.187E-05
RMM: 32 -0.841427871183E+01 0.71232E-04 0.22105E-01 21534 0.407E-03 0.277E-05
RMM: 33 -0.841346999151E+01 0.80872E-03 0.22926E-01 21529 0.407E-03 0.165E-05
RMM: 34 -0.841418870205E+01 -0.71871E-03 0.22199E-01 21544 0.407E-03 0.256E-05
RMM: 35 -0.841442869742E+01 -0.24000E-03 0.21966E-01 21579 0.407E-03 0.156E-05
RMM: 36 -0.841298752242E+01 0.14412E-02 0.23408E-01 21586 0.407E-03 0.239E-05
RMM: 37 -0.841513671716E+01 -0.21492E-02 0.21264E-01 21575 0.407E-03 0.139E-05
RMM: 38 -0.841333284303E+01 0.18039E-02 0.23058E-01 21588 0.407E-03 0.224E-05
RMM: 39 -0.841388013446E+01 -0.54729E-03 0.22522E-01 21568 0.407E-03 0.127E-05
RMM: 40 -0.841457258959E+01 -0.69246E-03 0.21818E-01 21575 0.407E-03 0.211E-05
RMM: 41 -0.841345811933E+01 0.11145E-02 0.22941E-01 21584 0.407E-03 0.113E-05
RMM: 42 -0.841402300429E+01 -0.56488E-03 0.22368E-01 21586 0.407E-03 0.201E-05
RMM: 43 -0.841467460101E+01 -0.65160E-03 0.21727E-01 21552 0.407E-03 0.110E-05
RMM: 44 -0.841301620105E+01 0.16584E-02 0.23373E-01 21598 0.407E-03 0.184E-05
RMM: 45 -0.841474850725E+01 -0.17323E-02 0.21654E-01 21563 0.407E-03 0.945E-06
change of polarisation eV/A/(eV/A) component 1 : 28.430 -1.527 -2.675
dielectric tensor component 1 : 2.551 -0.083 -0.146
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.208840654011E+02 -0.20884E+02 -0.10073E+02 17272 0.430E+00
RMM: 2 -0.223729191515E+02 -0.14889E+01 -0.69986E-01 15202 0.868E-01 0.118E+01
RMM: 3 -0.144794613045E+02 0.78935E+01 -0.15248E+01 15658 0.347E+00 0.696E+00
RMM: 4 -0.133272174162E+02 0.11522E+01 -0.50237E+00 15700 0.150E+00 0.339E+00
RMM: 5 -0.114995680535E+02 0.18276E+01 -0.48005E-01 15666 0.708E-01 0.178E+00
RMM: 6 -0.986187016590E+01 0.16377E+01 -0.42092E-02 15824 0.490E-01 0.740E-01
RMM: 7 -0.926871664938E+01 0.59315E+00 0.23934E-01 16006 0.203E-01 0.441E-01
RMM: 8 -0.891166830500E+01 0.35705E+00 0.22604E-01 15938 0.144E-01 0.162E-01
RMM: 9 -0.881485882026E+01 0.96809E-01 0.34408E-01 16382 0.643E-02 0.973E-02
RMM: 10 -0.881548660676E+01 -0.62779E-03 0.43816E-01 16377 0.349E-02 0.481E-02
RMM: 11 -0.881309308305E+01 0.23935E-02 0.68915E-01 16675 0.192E-02 0.231E-02
RMM: 12 -0.880155432894E+01 0.11539E-01 0.93302E-01 16906 0.118E-02 0.106E-02
RMM: 13 -0.877424661504E+01 0.27308E-01 0.12626E+00 17650 0.762E-03 0.518E-03
RMM: 14 -0.877279214914E+01 0.14545E-02 0.12818E+00 18652 0.584E-03 0.274E-03
RMM: 15 -0.879326929624E+01 -0.20477E-01 0.10967E+00 18882 0.529E-03 0.140E-03
RMM: 16 -0.879165849431E+01 0.16108E-02 0.11069E+00 18922 0.508E-03 0.743E-04
RMM: 17 -0.878736743962E+01 0.42911E-02 0.11517E+00 18942 0.502E-03 0.368E-04
RMM: 18 -0.878784766284E+01 -0.48022E-03 0.11421E+00 19321 0.499E-03 0.155E-04
RMM: 19 -0.878632891740E+01 0.15187E-02 0.11597E+00 19516 0.498E-03 0.816E-05
RMM: 20 -0.878714212048E+01 -0.81320E-03 0.11498E+00 19953 0.497E-03 0.412E-05
RMM: 21 -0.878900118556E+01 -0.18591E-02 0.11331E+00 20127 0.497E-03 0.233E-05
RMM: 22 -0.878721390222E+01 0.17873E-02 0.11508E+00 20522 0.496E-03 0.152E-05
RMM: 23 -0.878677416685E+01 0.43974E-03 0.11558E+00 20674 0.496E-03 0.122E-05
RMM: 24 -0.878722294083E+01 -0.44877E-03 0.11515E+00 20885 0.496E-03 0.970E-06
change of polarisation eV/A/(eV/A) component 2 : -1.527 29.575 4.320
dielectric tensor component 2 : -0.083 2.613 0.236
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.218447439756E+02 -0.21845E+02 -0.10853E+02 17284 0.434E+00
RMM: 2 -0.263993264813E+02 -0.45546E+01 -0.79557E-01 15266 0.891E-01 0.147E+01
RMM: 3 -0.173365370418E+02 0.90628E+01 -0.22066E+01 15692 0.407E+00 0.121E+01
RMM: 4 -0.164675228750E+02 0.86901E+00 -0.17046E+01 15220 0.200E+00 0.363E+00
RMM: 5 -0.135020605896E+02 0.29655E+01 -0.14766E+00 15643 0.816E-01 0.171E+00
RMM: 6 -0.116886898541E+02 0.18134E+01 -0.11555E+00 15938 0.481E-01 0.754E-01
RMM: 7 -0.111047374343E+02 0.58395E+00 -0.11275E+00 15999 0.194E-01 0.434E-01
RMM: 8 -0.107900750291E+02 0.31466E+00 -0.14394E+00 15918 0.130E-01 0.164E-01
RMM: 9 -0.107586323140E+02 0.31443E-01 -0.20364E+00 16510 0.697E-02 0.915E-02
RMM: 10 -0.108207142371E+02 -0.62082E-01 -0.24736E+00 16491 0.361E-02 0.485E-02
RMM: 11 -0.108851203007E+02 -0.64406E-01 -0.28902E+00 16797 0.201E-02 0.223E-02
RMM: 12 -0.109017020154E+02 -0.16582E-01 -0.29363E+00 17113 0.122E-02 0.104E-02
RMM: 13 -0.108760931234E+02 0.25609E-01 -0.26506E+00 17815 0.880E-03 0.465E-03
RMM: 14 -0.108672504351E+02 0.88427E-02 -0.25689E+00 18943 0.703E-03 0.259E-03
RMM: 15 -0.108598955593E+02 0.73549E-02 -0.24535E+00 19022 0.661E-03 0.126E-03
RMM: 16 -0.108579421690E+02 0.19534E-02 -0.24414E+00 19059 0.637E-03 0.711E-04
RMM: 17 -0.108547839471E+02 0.31582E-02 -0.24029E+00 19114 0.634E-03 0.361E-04
RMM: 18 -0.108527103670E+02 0.20736E-02 -0.23904E+00 19600 0.631E-03 0.167E-04
RMM: 19 -0.108550630357E+02 -0.23527E-02 -0.24076E+00 19731 0.630E-03 0.883E-05
RMM: 20 -0.108545708235E+02 0.49221E-03 -0.24068E+00 20255 0.629E-03 0.532E-05
RMM: 21 -0.108530580404E+02 0.15128E-02 -0.23878E+00 20393 0.628E-03 0.323E-05
RMM: 22 -0.108548077419E+02 -0.17497E-02 -0.24065E+00 20800 0.628E-03 0.236E-05
RMM: 23 -0.108552748006E+02 -0.46706E-03 -0.24090E+00 20920 0.628E-03 0.187E-05
RMM: 24 -0.108526452858E+02 0.26295E-02 -0.23835E+00 21144 0.627E-03 0.165E-05
RMM: 25 -0.108560130509E+02 -0.33678E-02 -0.24156E+00 21225 0.627E-03 0.144E-05
RMM: 26 -0.108543509425E+02 0.16621E-02 -0.23994E+00 21378 0.627E-03 0.138E-05
RMM: 27 -0.108527397601E+02 0.16112E-02 -0.23830E+00 21414 0.627E-03 0.116E-05
RMM: 28 -0.108559171613E+02 -0.31774E-02 -0.24145E+00 21463 0.627E-03 0.116E-05
RMM: 29 -0.108541571258E+02 0.17600E-02 -0.23970E+00 21495 0.627E-03 0.116E-05
change of polarisation eV/A/(eV/A) component 3 : -2.675 4.320 34.394
dielectric tensor component 3 : -0.146 0.236 2.876
Linear response DOF= 780
Linear response progress:
Degree of freedom: 1/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.236175938388E+00 -0.23618E+00 0.25055E-01 19461 0.437E-01
RMM: 2 -0.226164941729E+00 0.10011E-01 -0.14142E-02 14578 0.763E-02 0.270E-01
RMM: 3 -0.217205979567E+00 0.89590E-02 -0.19646E-03 14363 0.300E-02 0.139E-01
RMM: 4 -0.210046574279E+00 0.71594E-02 -0.55390E-04 15004 0.171E-02 0.491E-02
RMM: 5 -0.208607965107E+00 0.14386E-02 -0.66924E-05 15362 0.626E-03 0.173E-02
RMM: 6 -0.208844164298E+00 -0.23620E-03 -0.10138E-05 15485 0.268E-03 0.398E-03
RMM: 7 -0.208905551239E+00 -0.61387E-04 -0.10752E-06 16037 0.763E-04 0.179E-03
RMM: 8 -0.208950327004E+00 -0.44776E-04 -0.13603E-06 15790 0.414E-04 0.903E-04
RMM: 9 -0.208957982366E+00 -0.76554E-05 -0.92313E-07 15967 0.260E-04 0.521E-04
first order change of Fermi-energy 3.047425345984456E-002
force on displaced ion 1 direction 1 : -13.238 -22.085 5.273
Born effective charge ion 1 direction 1 : -0.735 -0.399 0.377
Linear response progress:
Degree of freedom: 2/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.289541449924E+00 -0.28954E+00 0.29190E-01 21968 0.512E-01
RMM: 2 -0.231168689360E+00 0.58373E-01 -0.35077E-02 14319 0.119E-01 0.400E-01
RMM: 3 -0.223272751789E+00 0.78959E-02 -0.80003E-03 14570 0.604E-02 0.190E-01
RMM: 4 -0.217469621095E+00 0.58031E-02 -0.99120E-04 15731 0.202E-02 0.108E-01
RMM: 5 -0.213901446417E+00 0.35682E-02 -0.34055E-04 15251 0.144E-02 0.277E-02
RMM: 6 -0.213804346503E+00 0.97100E-04 -0.26219E-05 15747 0.425E-03 0.826E-03
RMM: 7 -0.213960060288E+00 -0.15571E-03 0.67578E-06 15911 0.146E-03 0.382E-03
RMM: 8 -0.214060070842E+00 -0.10001E-03 -0.12062E-05 15643 0.890E-04 0.212E-03
RMM: 9 -0.214073333298E+00 -0.13262E-04 -0.64189E-06 16093 0.451E-04 0.116E-03
RMM: 10 -0.214074451896E+00 -0.11186E-05 -0.22483E-06 16099 0.378E-04 0.597E-04
first order change of Fermi-energy -4.058563375025637E-002
force on displaced ion 1 direction 2 : -22.082 -66.057 7.627
Born effective charge ion 1 direction 2 : -0.116 -1.499 0.275
Linear response progress:
Degree of freedom: 3/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.230979129817E+00 -0.23098E+00 0.22131E-01 19238 0.425E-01
RMM: 2 -0.225436531687E+00 0.55426E-02 -0.10840E-02 14572 0.661E-02 0.251E-01
RMM: 3 -0.216298795654E+00 0.91377E-02 -0.12281E-03 14396 0.239E-02 0.131E-01
RMM: 4 -0.208077073114E+00 0.82217E-02 -0.54400E-04 14750 0.176E-02 0.286E-02
RMM: 5 -0.207885297784E+00 0.19178E-03 -0.21961E-05 15657 0.378E-03 0.126E-02
RMM: 6 -0.208119873712E+00 -0.23458E-03 -0.29286E-06 15454 0.171E-03 0.237E-03
RMM: 7 -0.208178989337E+00 -0.59116E-04 -0.74980E-07 16070 0.492E-04 0.109E-03
RMM: 8 -0.208192747086E+00 -0.13758E-04 -0.21773E-07 16044 0.258E-04 0.578E-04
RMM: 9 -0.208198962074E+00 -0.62150E-05 -0.10762E-06 16042 0.200E-04 0.351E-04
first order change of Fermi-energy -2.124476207678860E-002
force on displaced ion 1 direction 3 : 5.280 7.630 -6.201
Born effective charge ion 1 direction 3 : 0.156 0.161 -0.802
Linear response progress:
Degree of freedom: 4/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.233902642666E+00 -0.23390E+00 0.22876E-01 19064 0.447E-01
RMM: 2 -0.226949801086E+00 0.69528E-02 -0.11137E-02 14443 0.710E-02 0.239E-01
RMM: 3 -0.217983313258E+00 0.89665E-02 -0.12165E-03 14874 0.248E-02 0.125E-01
RMM: 4 -0.209632531575E+00 0.83508E-02 -0.54428E-04 14879 0.182E-02 0.278E-02
RMM: 5 -0.209371639554E+00 0.26089E-03 -0.24415E-05 15791 0.400E-03 0.121E-02
RMM: 6 -0.209582802093E+00 -0.21116E-03 -0.36883E-06 15697 0.178E-03 0.267E-03
RMM: 7 -0.209635577267E+00 -0.52775E-04 -0.44360E-07 16026 0.592E-04 0.159E-03
RMM: 8 -0.209650933815E+00 -0.15357E-04 -0.17894E-07 16099 0.317E-04 0.836E-04
RMM: 9 -0.209661707140E+00 -0.10773E-04 -0.60011E-07 15958 0.248E-04 0.381E-04
RMM: 10 -0.209664479064E+00 -0.27719E-05 -0.12618E-07 16723 0.193E-04 0.195E-04
first order change of Fermi-energy 0.106972999931726
force on displaced ion 2 direction 1 : -6.952 9.491 6.152
Born effective charge ion 2 direction 1 : -0.929 0.283 0.375
Linear response progress:
Degree of freedom: 5/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.303068013855E+00 -0.30307E+00 0.17513E-01 21621 0.544E-01
RMM: 2 -0.231909953307E+00 0.71158E-01 -0.33488E-02 14387 0.125E-01 0.388E-01
RMM: 3 -0.223817758880E+00 0.80922E-02 -0.78047E-03 14638 0.625E-02 0.185E-01
RMM: 4 -0.217856162599E+00 0.59616E-02 -0.92861E-04 15738 0.209E-02 0.102E-01
RMM: 5 -0.214430545221E+00 0.34256E-02 -0.30948E-04 15381 0.141E-02 0.274E-02
RMM: 6 -0.214274477760E+00 0.15607E-03 -0.28332E-05 15846 0.433E-03 0.835E-03
RMM: 7 -0.214450659020E+00 -0.17618E-03 -0.21180E-06 15960 0.151E-03 0.372E-03
RMM: 8 -0.214554935039E+00 -0.10428E-03 -0.59327E-08 15579 0.851E-04 0.173E-03
RMM: 9 -0.214563043750E+00 -0.81087E-05 0.33725E-07 16130 0.481E-04 0.796E-04
first order change of Fermi-energy -6.449328316351366E-002
force on displaced ion 2 direction 2 : 9.493 -62.527 -21.235
Born effective charge ion 2 direction 2 : 0.446 -1.421 -0.534
Linear response progress:
Degree of freedom: 6/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.238233137727E+00 -0.23823E+00 0.25571E-01 19367 0.463E-01
RMM: 2 -0.227033855837E+00 0.11199E-01 -0.13700E-02 14446 0.807E-02 0.261E-01
RMM: 3 -0.217957881199E+00 0.90760E-02 -0.18781E-03 15302 0.303E-02 0.134E-01
RMM: 4 -0.210494448280E+00 0.74634E-02 -0.54881E-04 15416 0.173E-02 0.458E-02
RMM: 5 -0.209100927449E+00 0.13935E-02 -0.60749E-05 15702 0.595E-03 0.169E-02
RMM: 6 -0.209326656154E+00 -0.22573E-03 -0.97390E-06 15792 0.252E-03 0.399E-03
RMM: 7 -0.209386801603E+00 -0.60145E-04 -0.98509E-07 16044 0.785E-04 0.197E-03
RMM: 8 -0.209435523901E+00 -0.48722E-04 -0.35044E-07 15888 0.484E-04 0.119E-03
RMM: 9 -0.209448120971E+00 -0.12597E-04 -0.57622E-07 16213 0.268E-04 0.676E-04
RMM: 10 -0.209452116981E+00 -0.39960E-05 0.12309E-06 16319 0.252E-04 0.348E-04
first order change of Fermi-energy -6.935425552209717E-002
force on displaced ion 2 direction 3 : 6.156 -21.229 -13.441
Born effective charge ion 2 direction 3 : 0.281 -0.499 -0.994
Linear response progress:
Degree of freedom: 7/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.244440306358E+00 -0.24444E+00 0.40518E-01 20403 0.486E-01
RMM: 2 -0.236392784822E+00 0.80475E-02 -0.12380E-02 15150 0.882E-02 0.263E-01
RMM: 3 -0.227187001881E+00 0.92058E-02 -0.21058E-03 15130 0.367E-02 0.132E-01
RMM: 4 -0.220083518882E+00 0.71035E-02 -0.32614E-04 14698 0.152E-02 0.515E-02
RMM: 5 -0.216696497203E+00 0.33870E-02 -0.86273E-05 15293 0.807E-03 0.131E-02
RMM: 6 -0.217101137095E+00 -0.40464E-03 -0.10616E-05 15872 0.283E-03 0.558E-03
RMM: 7 -0.217157761655E+00 -0.56625E-04 -0.19589E-06 15926 0.109E-03 0.280E-03
RMM: 8 -0.217157295683E+00 0.46597E-06 -0.78003E-07 15853 0.589E-04 0.138E-03
first order change of Fermi-energy -4.548345539201470E-004
force on displaced ion 3 direction 1 : -18.070 -10.861 13.554
Born effective charge ion 3 direction 1 : -1.049 -0.229 1.694
Linear response progress:
Degree of freedom: 8/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.245364431179E+00 -0.24536E+00 0.35576E-01 20434 0.509E-01
RMM: 2 -0.232407248156E+00 0.12957E-01 -0.12130E-02 15073 0.901E-02 0.296E-01
RMM: 3 -0.225458141830E+00 0.69491E-02 -0.41331E-03 14889 0.497E-02 0.127E-01
RMM: 4 -0.220918715557E+00 0.45394E-02 -0.21521E-04 15301 0.117E-02 0.670E-02
RMM: 5 -0.216734879481E+00 0.41838E-02 -0.11762E-04 14862 0.952E-03 0.107E-02
RMM: 6 -0.216980002148E+00 -0.24512E-03 -0.70066E-06 15951 0.226E-03 0.423E-03
RMM: 7 -0.217180109135E+00 -0.20011E-03 -0.88429E-07 15605 0.875E-04 0.145E-03
RMM: 8 -0.217184164472E+00 -0.40553E-05 -0.22823E-07 16160 0.342E-04 0.943E-04
first order change of Fermi-energy 2.944282304184753E-003
force on displaced ion 3 direction 2 : -10.867 -20.230 -0.314
Born effective charge ion 3 direction 2 : -0.204 -0.376 -0.015
Linear response progress:
Degree of freedom: 9/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.241612166533E+00 -0.24161E+00 0.80298E-01 19863 0.532E-01
RMM: 2 -0.233196513950E+00 0.84157E-02 -0.23507E-02 15404 0.118E-01 0.317E-01
RMM: 3 -0.223192033796E+00 0.10004E-01 -0.30765E-03 15550 0.426E-02 0.165E-01
RMM: 4 -0.214709656578E+00 0.84824E-02 -0.87389E-04 15162 0.229E-02 0.499E-02
RMM: 5 -0.212802479803E+00 0.19072E-02 -0.77551E-05 15810 0.754E-03 0.162E-02
RMM: 6 -0.213262048074E+00 -0.45957E-03 -0.12281E-05 16053 0.312E-03 0.824E-03
RMM: 7 -0.213399465479E+00 -0.13742E-03 -0.30882E-06 16036 0.155E-03 0.408E-03
RMM: 8 -0.213466544698E+00 -0.67079E-04 -0.11569E-06 15965 0.933E-04 0.189E-03
RMM: 9 -0.213516412716E+00 -0.49868E-04 0.76536E-07 16260 0.706E-04 0.992E-04
RMM: 10 -0.213517139603E+00 -0.72689E-06 0.22109E-06 16478 0.424E-04 0.491E-04
first order change of Fermi-energy -2.999342192661070E-003
force on displaced ion 3 direction 3 : 13.559 -0.332 -43.136
Born effective charge ion 3 direction 3 : 1.056 0.013 -3.130
Linear response progress:
Degree of freedom: 10/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.259919301199E+00 -0.25992E+00 0.34932E-01 20602 0.532E-01
RMM: 2 -0.229817846338E+00 0.30101E-01 -0.24122E-02 14432 0.110E-01 0.338E-01
RMM: 3 -0.221513562370E+00 0.83043E-02 -0.50787E-03 14922 0.530E-02 0.164E-01
RMM: 4 -0.215570856483E+00 0.59427E-02 -0.67345E-04 15777 0.189E-02 0.855E-02
RMM: 5 -0.212361692546E+00 0.32092E-02 -0.19687E-04 15344 0.118E-02 0.232E-02
RMM: 6 -0.212295623433E+00 0.66069E-04 -0.19628E-05 15830 0.364E-03 0.708E-03
RMM: 7 -0.212444225570E+00 -0.14860E-03 -0.25248E-06 15991 0.131E-03 0.322E-03
RMM: 8 -0.212528182508E+00 -0.83957E-04 -0.10160E-06 15856 0.754E-04 0.188E-03
RMM: 9 -0.212543069291E+00 -0.14887E-04 -0.87570E-07 16187 0.398E-04 0.101E-03
RMM: 10 -0.212546750964E+00 -0.36817E-05 0.28899E-06 16249 0.339E-04 0.535E-04
first order change of Fermi-energy -8.585181175581047E-002
force on displaced ion 4 direction 1 : -40.371 -9.010 32.380
Born effective charge ion 4 direction 1 : -1.389 -0.482 0.417
Linear response progress:
Degree of freedom: 11/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.228452310844E+00 -0.22845E+00 0.23413E-01 18959 0.472E-01
RMM: 2 -0.222439634944E+00 0.60127E-02 -0.94924E-03 14575 0.720E-02 0.257E-01
RMM: 3 -0.212426392862E+00 0.10013E-01 -0.13036E-03 14372 0.284E-02 0.128E-01
RMM: 4 -0.204219689787E+00 0.82067E-02 -0.53145E-04 14503 0.187E-02 0.322E-02
RMM: 5 -0.203658049679E+00 0.56164E-03 -0.32402E-05 15724 0.463E-03 0.151E-02
RMM: 6 -0.204023177739E+00 -0.36513E-03 -0.57454E-06 15309 0.231E-03 0.254E-03
RMM: 7 -0.204059558453E+00 -0.36381E-04 -0.48987E-07 16066 0.585E-04 0.151E-03
RMM: 8 -0.204078989591E+00 -0.19431E-04 -0.20176E-07 16094 0.350E-04 0.846E-04
RMM: 9 -0.204091015123E+00 -0.12026E-04 -0.38770E-08 16130 0.225E-04 0.429E-04
RMM: 10 -0.204094096882E+00 -0.30818E-05 0.79990E-07 16546 0.193E-04 0.200E-04
first order change of Fermi-energy -2.304704475313279E-002
force on displaced ion 4 direction 2 : -9.025 -5.587 5.570
Born effective charge ion 4 direction 2 : -0.198 -0.588 -0.017
Linear response progress:
Degree of freedom: 12/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.252325279241E+00 -0.25233E+00 0.42980E-01 20346 0.515E-01
RMM: 2 -0.232688830749E+00 0.19636E-01 -0.21839E-02 14419 0.105E-01 0.316E-01
RMM: 3 -0.225004689112E+00 0.76841E-02 -0.40814E-03 14482 0.474E-02 0.159E-01
RMM: 4 -0.219122274624E+00 0.58824E-02 -0.57508E-04 15504 0.176E-02 0.810E-02
RMM: 5 -0.215913371130E+00 0.32089E-02 -0.17339E-04 15255 0.112E-02 0.205E-02
RMM: 6 -0.215868846809E+00 0.44524E-04 -0.18855E-05 15820 0.345E-03 0.662E-03
RMM: 7 -0.215979406832E+00 -0.11056E-03 -0.23288E-06 15999 0.125E-03 0.307E-03
RMM: 8 -0.216062337478E+00 -0.82931E-04 -0.88235E-07 15655 0.768E-04 0.179E-03
RMM: 9 -0.216069693697E+00 -0.73562E-05 -0.12973E-06 16128 0.387E-04 0.971E-04
first order change of Fermi-energy 5.784392215121281E-002
force on displaced ion 4 direction 3 : 32.399 5.573 -37.401
Born effective charge ion 4 direction 3 : 0.808 0.245 -1.263
Linear response progress:
Degree of freedom: 13/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.275615886528E+00 -0.27562E+00 0.39948E-01 22297 0.549E-01
RMM: 2 -0.228463583501E+00 0.47152E-01 -0.31725E-02 14459 0.125E-01 0.397E-01
RMM: 3 -0.219711694372E+00 0.87519E-02 -0.77349E-03 14030 0.651E-02 0.189E-01
RMM: 4 -0.213670786270E+00 0.60409E-02 -0.92163E-04 15165 0.219E-02 0.105E-01
RMM: 5 -0.210253652110E+00 0.34171E-02 -0.28907E-04 15032 0.149E-02 0.285E-02
RMM: 6 -0.210225946666E+00 0.27705E-04 -0.28119E-05 15408 0.471E-03 0.847E-03
RMM: 7 -0.210397785693E+00 -0.17184E-03 -0.22287E-06 16053 0.160E-03 0.365E-03
RMM: 8 -0.210487847259E+00 -0.90062E-04 0.61421E-07 15892 0.862E-04 0.219E-03
RMM: 9 -0.210500786339E+00 -0.12939E-04 0.11325E-06 16165 0.449E-04 0.112E-03
RMM: 10 -0.210502367067E+00 -0.15807E-05 -0.10065E-05 16133 0.354E-04 0.610E-04
first order change of Fermi-energy -8.777297822309960E-003
force on displaced ion 5 direction 1 : -61.671 -27.861 5.996
Born effective charge ion 5 direction 1 : -1.257 -0.353 0.230
Linear response progress:
Degree of freedom: 14/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.234507741032E+00 -0.23451E+00 0.27323E-01 19303 0.492E-01
RMM: 2 -0.221416137736E+00 0.13092E-01 -0.14063E-02 14698 0.871E-02 0.299E-01
RMM: 3 -0.210984716370E+00 0.10431E-01 -0.25113E-03 14551 0.381E-02 0.145E-01
RMM: 4 -0.203664235804E+00 0.73205E-02 -0.57696E-04 14693 0.192E-02 0.552E-02
RMM: 5 -0.202033095384E+00 0.16311E-02 -0.76685E-05 15300 0.747E-03 0.199E-02
RMM: 6 -0.202409653843E+00 -0.37656E-03 -0.11300E-05 15534 0.307E-03 0.459E-03
RMM: 7 -0.202485762851E+00 -0.76109E-04 -0.54973E-07 16123 0.889E-04 0.224E-03
RMM: 8 -0.202542161874E+00 -0.56399E-04 0.31097E-07 16041 0.555E-04 0.139E-03
RMM: 9 -0.202558687208E+00 -0.16525E-04 -0.67652E-07 16230 0.298E-04 0.673E-04
RMM: 10 -0.202560468643E+00 -0.17814E-05 -0.27745E-06 16355 0.260E-04 0.398E-04
first order change of Fermi-energy -1.628160026130865E-002
force on displaced ion 5 direction 2 : -27.867 -16.473 1.049
Born effective charge ion 5 direction 2 : -0.460 -0.711 0.056
Linear response progress:
Degree of freedom: 15/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.241905776648E+00 -0.24191E+00 0.22982E-01 18536 0.457E-01
RMM: 2 -0.233848007393E+00 0.80578E-02 -0.12015E-02 14360 0.731E-02 0.214E-01
RMM: 3 -0.226825984011E+00 0.70220E-02 -0.10432E-03 14214 0.241E-02 0.117E-01
RMM: 4 -0.219827721666E+00 0.69983E-02 -0.39914E-04 14762 0.163E-02 0.309E-02
RMM: 5 -0.218657215727E+00 0.11705E-02 -0.31363E-05 15457 0.458E-03 0.104E-02
RMM: 6 -0.218826505330E+00 -0.16929E-03 -0.37908E-06 15799 0.164E-03 0.311E-03
RMM: 7 -0.218928666020E+00 -0.10216E-03 -0.54663E-07 15922 0.629E-04 0.114E-03
RMM: 8 -0.218955523980E+00 -0.26858E-04 -0.13175E-07 16079 0.267E-04 0.604E-04
RMM: 9 -0.218966899972E+00 -0.11376E-04 0.14370E-08 16082 0.211E-04 0.294E-04
RMM: 10 -0.218964885466E+00 0.20145E-05 0.60662E-07 16604 0.170E-04 0.188E-04
first order change of Fermi-energy 1.146618183049952E-002
force on displaced ion 5 direction 3 : 6.004 1.056 -7.940
Born effective charge ion 5 direction 3 : 0.150 -0.104 -0.786
Linear response progress:
Degree of freedom: 16/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.246912007048E+00 -0.24691E+00 0.39373E-01 21203 0.491E-01
RMM: 2 -0.230726208554E+00 0.16186E-01 -0.15564E-02 15145 0.960E-02 0.342E-01
RMM: 3 -0.224784058520E+00 0.59422E-02 -0.74762E-03 14992 0.607E-02 0.137E-01
RMM: 4 -0.220717553703E+00 0.40665E-02 -0.30111E-04 15667 0.129E-02 0.766E-02
RMM: 5 -0.216540872086E+00 0.41767E-02 -0.15981E-04 14967 0.112E-02 0.121E-02
RMM: 6 -0.216754588888E+00 -0.21372E-03 -0.99423E-06 15959 0.255E-03 0.511E-03
RMM: 7 -0.216951064485E+00 -0.19648E-03 -0.16628E-06 15874 0.108E-03 0.305E-03
RMM: 8 -0.216999102346E+00 -0.48038E-04 -0.65933E-07 15923 0.523E-04 0.113E-03
RMM: 9 -0.216986591407E+00 0.12511E-04 -0.19824E-06 15920 0.348E-04 0.572E-04
RMM: 10 -0.216997665600E+00 -0.11074E-04 -0.10838E-05 16503 0.228E-04 0.230E-04
RMM: 11 -0.216989298992E+00 0.83666E-05 -0.12781E-05 17091 0.175E-04 0.123E-04
first order change of Fermi-energy 1.692024786947854E-006
force on displaced ion 6 direction 1 : -26.460 2.426 3.526
Born effective charge ion 6 direction 1 : -0.533 0.260 0.216
Linear response progress:
Degree of freedom: 17/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.244356533147E+00 -0.24436E+00 0.52895E-01 20216 0.491E-01
RMM: 2 -0.237188636399E+00 0.71679E-02 -0.17617E-02 15342 0.969E-02 0.269E-01
RMM: 3 -0.226487799757E+00 0.10701E-01 -0.17172E-03 14757 0.318E-02 0.147E-01
RMM: 4 -0.215674957797E+00 0.10813E-01 -0.11393E-03 15197 0.247E-02 0.322E-02
RMM: 5 -0.215705859240E+00 -0.30901E-04 -0.47722E-05 15788 0.579E-03 0.122E-02
RMM: 6 -0.215746175025E+00 -0.40316E-04 -0.81732E-06 16034 0.245E-03 0.772E-03
RMM: 7 -0.215818489824E+00 -0.72315E-04 -0.36011E-06 15746 0.135E-03 0.293E-03
RMM: 8 -0.215934078008E+00 -0.11559E-03 -0.34151E-06 16020 0.804E-04 0.151E-03
RMM: 9 -0.215940714586E+00 -0.66366E-05 -0.57106E-06 16427 0.607E-04 0.780E-04
first order change of Fermi-energy -7.805889405054778E-003
force on displaced ion 6 direction 2 : 2.424 -25.457 -23.048
Born effective charge ion 6 direction 2 : 0.195 -1.694 -1.948
Linear response progress:
Degree of freedom: 18/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.242723046149E+00 -0.24272E+00 0.62955E-01 19547 0.509E-01
RMM: 2 -0.235242575840E+00 0.74805E-02 -0.20472E-02 15236 0.105E-01 0.272E-01
RMM: 3 -0.225394380445E+00 0.98482E-02 -0.19637E-03 14913 0.332E-02 0.150E-01
RMM: 4 -0.215528321645E+00 0.98661E-02 -0.11667E-03 15192 0.245E-02 0.335E-02
RMM: 5 -0.215426333589E+00 0.10199E-03 -0.46531E-05 15805 0.569E-03 0.120E-02
RMM: 6 -0.215487624275E+00 -0.61291E-04 -0.67031E-06 16052 0.232E-03 0.733E-03
RMM: 7 -0.215586179685E+00 -0.98555E-04 -0.27120E-06 15917 0.126E-03 0.280E-03
RMM: 8 -0.215718927484E+00 -0.13275E-03 -0.99201E-07 16017 0.752E-04 0.136E-03
RMM: 9 -0.215701284287E+00 0.17643E-04 -0.20382E-06 16396 0.546E-04 0.702E-04
RMM: 10 -0.215702285475E+00 -0.10012E-05 0.10052E-05 16523 0.339E-04 0.331E-04
first order change of Fermi-energy -5.969236528496902E-003
force on displaced ion 6 direction 3 : 3.528 -23.062 -30.761
Born effective charge ion 6 direction 3 : 0.194 -1.270 -1.898
Linear response progress:
Degree of freedom: 19/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.291700151912E+00 -0.29170E+00 0.23988E-01 21165 0.571E-01
RMM: 2 -0.230673507600E+00 0.61027E-01 -0.35241E-02 14529 0.132E-01 0.369E-01
RMM: 3 -0.220389031308E+00 0.10284E-01 -0.59933E-03 13913 0.626E-02 0.177E-01
RMM: 4 -0.213289862930E+00 0.70992E-02 -0.84506E-04 14688 0.235E-02 0.836E-02
RMM: 5 -0.210450468382E+00 0.28394E-02 -0.23099E-04 15204 0.132E-02 0.254E-02
RMM: 6 -0.210568187573E+00 -0.11772E-03 -0.36657E-05 15486 0.442E-03 0.759E-03
RMM: 7 -0.210735776115E+00 -0.16759E-03 -0.11991E-05 15949 0.149E-03 0.376E-03
RMM: 8 -0.210843380930E+00 -0.10760E-03 -0.14679E-05 15738 0.100E-03 0.199E-03
RMM: 9 -0.210847767281E+00 -0.43864E-05 -0.14961E-05 16144 0.518E-04 0.136E-03
first order change of Fermi-energy -1.504855631172530E-002
force on displaced ion 7 direction 1 : -55.034 28.131 2.828
Born effective charge ion 7 direction 1 : -1.895 0.967 0.030
Linear response progress:
Degree of freedom: 20/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.241659171304E+00 -0.24166E+00 0.27000E-01 19420 0.513E-01
RMM: 2 -0.224715316372E+00 0.16944E-01 -0.17049E-02 14541 0.994E-02 0.286E-01
RMM: 3 -0.213671417146E+00 0.11044E-01 -0.28510E-03 14239 0.412E-02 0.137E-01
RMM: 4 -0.206142373512E+00 0.75290E-02 -0.63238E-04 14372 0.205E-02 0.509E-02
RMM: 5 -0.204448440639E+00 0.16939E-02 -0.75087E-08 15344 0.771E-03 0.193E-02
RMM: 6 -0.204763993930E+00 -0.31555E-03 0.24623E-04 15633 0.301E-03 0.476E-03
RMM: 7 -0.204838365747E+00 -0.74372E-04 0.35303E-04 16142 0.955E-04 0.230E-03
RMM: 8 -0.204908755730E+00 -0.70390E-04 0.45723E-04 15945 0.611E-04 0.118E-03
RMM: 9 -0.204915959450E+00 -0.72037E-05 0.54033E-04 16155 0.437E-04 0.753E-04
RMM: 10 -0.204901362335E+00 0.14597E-04 0.63699E-04 16561 0.378E-04 0.521E-04
RMM: 11 -0.204898377251E+00 0.29851E-05 0.66939E-04 17026 0.225E-04 0.273E-04
RMM: 12 -0.204903631719E+00 -0.52545E-05 0.65689E-04 17235 0.186E-04 0.116E-04
RMM: 13 -0.204902559776E+00 0.10719E-05 0.66213E-04 17717 0.156E-04 0.483E-05
RMM: 14 -0.204903468973E+00 -0.90920E-06 0.66019E-04 17690 0.148E-04 0.242E-05
RMM: 15 -0.204904028507E+00 -0.55953E-06 0.65987E-04 18006 0.145E-04 0.123E-05
first order change of Fermi-energy 2.764392051896603E-002
force on displaced ion 7 direction 2 : 28.129 -18.649 -1.513
Born effective charge ion 7 direction 2 : 1.033 -1.202 -0.173
Linear response progress:
Degree of freedom: 21/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.245908946907E+00 -0.24591E+00 0.22616E-01 18438 0.480E-01
RMM: 2 -0.237306679786E+00 0.86023E-02 -0.12319E-02 14383 0.773E-02 0.197E-01
RMM: 3 -0.230081665116E+00 0.72250E-02 -0.89115E-04 14190 0.246E-02 0.110E-01
RMM: 4 -0.221647082368E+00 0.84346E-02 -0.50675E-04 14762 0.203E-02 0.183E-02
RMM: 5 -0.221283647512E+00 0.36343E-03 -0.17743E-05 15877 0.367E-03 0.774E-03
RMM: 6 -0.221500298891E+00 -0.21665E-03 -0.27948E-06 15839 0.144E-03 0.379E-03
RMM: 7 -0.221617326453E+00 -0.11703E-03 -0.11565E-06 15632 0.822E-04 0.187E-03
RMM: 8 -0.221652563486E+00 -0.35237E-04 -0.65729E-07 16059 0.400E-04 0.805E-04
RMM: 9 -0.221646086161E+00 0.64773E-05 -0.23744E-07 16354 0.300E-04 0.374E-04
first order change of Fermi-energy 1.234666433514997E-002
force on displaced ion 7 direction 3 : 2.817 -1.507 -8.026
Born effective charge ion 7 direction 3 : 0.144 -0.293 -1.087
Linear response progress:
Degree of freedom: 22/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.268206628349E+00 -0.26821E+00 0.26693E-01 20820 0.522E-01
RMM: 2 -0.230148104279E+00 0.38059E-01 -0.26484E-02 14465 0.112E-01 0.338E-01
RMM: 3 -0.221600446206E+00 0.85477E-02 -0.52937E-03 13976 0.532E-02 0.165E-01
RMM: 4 -0.216112647343E+00 0.54878E-02 -0.66508E-04 14975 0.189E-02 0.877E-02
RMM: 5 -0.212932988815E+00 0.31797E-02 -0.52949E-05 15222 0.125E-02 0.232E-02
RMM: 6 -0.212873698523E+00 0.59290E-04 0.24158E-04 15301 0.382E-03 0.689E-03
RMM: 7 -0.213022029181E+00 -0.14833E-03 0.31348E-04 15961 0.135E-03 0.340E-03
RMM: 8 -0.213094855732E+00 -0.72827E-04 0.35748E-04 15856 0.738E-04 0.213E-03
RMM: 9 -0.213113262278E+00 -0.18407E-04 0.38119E-04 15977 0.454E-04 0.887E-04
RMM: 10 -0.213111532429E+00 0.17298E-05 0.39960E-04 16332 0.337E-04 0.491E-04
RMM: 11 -0.213107557287E+00 0.39751E-05 0.41443E-04 16882 0.269E-04 0.293E-04
RMM: 12 -0.213106485206E+00 0.10721E-05 0.40227E-04 17144 0.181E-04 0.123E-04
RMM: 13 -0.213107301369E+00 -0.81616E-06 0.39777E-04 17477 0.144E-04 0.470E-05
RMM: 14 -0.213108297155E+00 -0.99579E-06 0.39851E-04 17352 0.134E-04 0.253E-05
RMM: 15 -0.213108987290E+00 -0.69013E-06 0.40211E-04 17772 0.132E-04 0.156E-05
first order change of Fermi-energy 1.513251960518214E-002
force on displaced ion 8 direction 1 : -39.556 13.619 32.476
Born effective charge ion 8 direction 1 : -0.993 0.140 0.616
Linear response progress:
Degree of freedom: 23/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.227180427660E+00 -0.22718E+00 0.24016E-01 19135 0.472E-01
RMM: 2 -0.219332253256E+00 0.78482E-02 -0.10369E-02 14615 0.763E-02 0.285E-01
RMM: 3 -0.208693985115E+00 0.10638E-01 -0.17442E-03 14035 0.323E-02 0.138E-01
RMM: 4 -0.200793601749E+00 0.79004E-02 -0.54578E-04 14234 0.195E-02 0.402E-02
RMM: 5 -0.199961492581E+00 0.83211E-03 -0.49606E-05 15342 0.567E-03 0.173E-02
RMM: 6 -0.200451004681E+00 -0.48951E-03 -0.86211E-06 15365 0.287E-03 0.330E-03
RMM: 7 -0.200478231077E+00 -0.27226E-04 -0.12385E-06 16076 0.703E-04 0.205E-03
RMM: 8 -0.200508320382E+00 -0.30089E-04 -0.81401E-07 15834 0.473E-04 0.970E-04
RMM: 9 -0.200529782784E+00 -0.21462E-04 -0.76164E-07 16095 0.259E-04 0.502E-04
RMM: 10 -0.200528970986E+00 0.81180E-06 0.32783E-06 16369 0.247E-04 0.240E-04
first order change of Fermi-energy 1.915561096521579E-003
force on displaced ion 8 direction 2 : 13.620 -8.405 -11.337
Born effective charge ion 8 direction 2 : 0.134 -0.667 -0.108
Linear response progress:
Degree of freedom: 24/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.263041381543E+00 -0.26304E+00 0.36117E-01 20587 0.517E-01
RMM: 2 -0.233718445513E+00 0.29323E-01 -0.23751E-02 14271 0.110E-01 0.324E-01
RMM: 3 -0.226792029723E+00 0.69264E-02 -0.49017E-03 13902 0.502E-02 0.163E-01
RMM: 4 -0.221532704156E+00 0.52593E-02 -0.57977E-04 15005 0.175E-02 0.881E-02
RMM: 5 -0.218034688377E+00 0.34980E-02 -0.26488E-04 15086 0.126E-02 0.202E-02
RMM: 6 -0.217935628583E+00 0.99060E-04 -0.30572E-05 15537 0.353E-03 0.636E-03
RMM: 7 -0.218050839567E+00 -0.11521E-03 -0.41928E-06 15967 0.127E-03 0.273E-03
RMM: 8 -0.218127561151E+00 -0.76722E-04 -0.59326E-06 15667 0.689E-04 0.136E-03
RMM: 9 -0.218128148903E+00 -0.58775E-06 -0.67657E-06 16074 0.415E-04 0.715E-04
first order change of Fermi-energy -1.225863735684340E-002
force on displaced ion 8 direction 3 : 32.483 -11.350 -39.117
Born effective charge ion 8 direction 3 : 0.379 -0.220 -1.366
Linear response progress:
Degree of freedom: 25/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.242636049625E+00 -0.24264E+00 0.52534E-01 19997 0.491E-01
RMM: 2 -0.234732049709E+00 0.79040E-02 -0.16484E-02 15198 0.955E-02 0.289E-01
RMM: 3 -0.226192064055E+00 0.85400E-02 -0.33801E-03 14898 0.439E-02 0.140E-01
RMM: 4 -0.220474667665E+00 0.57174E-02 -0.32817E-04 15054 0.144E-02 0.640E-02
RMM: 5 -0.216608030982E+00 0.38666E-02 -0.12600E-04 15235 0.958E-03 0.130E-02
RMM: 6 -0.216929811057E+00 -0.32178E-03 -0.96404E-06 16002 0.262E-03 0.565E-03
RMM: 7 -0.217056971301E+00 -0.12716E-03 -0.17929E-06 16049 0.117E-03 0.336E-03
RMM: 8 -0.217110127346E+00 -0.53156E-04 -0.55881E-07 15919 0.657E-04 0.141E-03
RMM: 9 -0.217117591617E+00 -0.74643E-05 -0.22260E-07 16219 0.420E-04 0.754E-04
first order change of Fermi-energy 5.742135937555348E-002
force on displaced ion 9 direction 1 : -27.031 10.596 -17.375
Born effective charge ion 9 direction 1 : -1.190 0.156 -1.468
Linear response progress:
Degree of freedom: 26/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.243067047366E+00 -0.24307E+00 0.33547E-01 20435 0.479E-01
RMM: 2 -0.233210085336E+00 0.98570E-02 -0.10989E-02 15055 0.826E-02 0.276E-01
RMM: 3 -0.225598215649E+00 0.76119E-02 -0.32511E-03 14587 0.441E-02 0.123E-01
RMM: 4 -0.220408811013E+00 0.51894E-02 -0.20553E-04 14737 0.119E-02 0.609E-02
RMM: 5 -0.216316644156E+00 0.40922E-02 -0.11105E-04 15082 0.101E-02 0.120E-02
RMM: 6 -0.216591050764E+00 -0.27441E-03 -0.88587E-06 15930 0.251E-03 0.440E-03
RMM: 7 -0.216729352766E+00 -0.13830E-03 -0.11617E-06 16053 0.889E-04 0.188E-03
RMM: 8 -0.216744110766E+00 -0.14758E-04 -0.41893E-07 16172 0.384E-04 0.980E-04
RMM: 9 -0.216742933635E+00 0.11771E-05 -0.39267E-07 16000 0.263E-04 0.443E-04
first order change of Fermi-energy -1.811466527132932E-002
force on displaced ion 9 direction 2 : 10.594 -15.514 -3.519
Born effective charge ion 9 direction 2 : 0.464 -0.408 0.463
Linear response progress:
Degree of freedom: 27/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.244935606359E+00 -0.24494E+00 0.75417E-01 20285 0.511E-01
RMM: 2 -0.235697447088E+00 0.92382E-02 -0.22572E-02 15294 0.111E-01 0.319E-01
RMM: 3 -0.225123509383E+00 0.10574E-01 -0.31964E-03 15200 0.422E-02 0.166E-01
RMM: 4 -0.216465225743E+00 0.86583E-02 -0.87189E-04 15031 0.219E-02 0.529E-02
RMM: 5 -0.214167874477E+00 0.22974E-02 -0.87175E-05 15595 0.774E-03 0.167E-02
RMM: 6 -0.214662775473E+00 -0.49490E-03 -0.11989E-05 16009 0.311E-03 0.579E-03
RMM: 7 -0.214779975428E+00 -0.11720E-03 0.21903E-07 16059 0.142E-03 0.389E-03
RMM: 8 -0.214828734423E+00 -0.48759E-04 -0.46038E-06 16064 0.853E-04 0.231E-03
RMM: 9 -0.214883807256E+00 -0.55073E-04 0.62169E-06 16135 0.781E-04 0.112E-03
RMM: 10 -0.214892057740E+00 -0.82505E-05 0.24089E-05 16501 0.477E-04 0.539E-04
first order change of Fermi-energy 0.113093389119101
force on displaced ion 9 direction 3 : -17.383 -3.508 -42.752
Born effective charge ion 9 direction 3 : -1.651 -0.164 -3.179
Linear response progress:
Degree of freedom: 28/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.248805386735E+00 -0.24881E+00 0.40564E-01 21111 0.516E-01
RMM: 2 -0.225695854351E+00 0.23110E-01 -0.23098E-02 14604 0.105E-01 0.352E-01
RMM: 3 -0.216074893267E+00 0.96210E-02 -0.53347E-03 14287 0.512E-02 0.169E-01
RMM: 4 -0.209607156947E+00 0.64677E-02 -0.83869E-04 15319 0.201E-02 0.858E-02
RMM: 5 -0.206626638175E+00 0.29805E-02 -0.20794E-04 15176 0.118E-02 0.249E-02
RMM: 6 -0.206836244411E+00 -0.20961E-03 -0.26099E-05 15641 0.413E-03 0.750E-03
RMM: 7 -0.206974622261E+00 -0.13838E-03 -0.30207E-06 16013 0.139E-03 0.298E-03
RMM: 8 -0.207062452975E+00 -0.87831E-04 -0.46648E-07 15937 0.673E-04 0.158E-03
RMM: 9 -0.207077422095E+00 -0.14969E-04 -0.21233E-06 16090 0.456E-04 0.938E-04
RMM: 10 -0.207077382574E+00 0.39521E-07 -0.11425E-05 16366 0.278E-04 0.587E-04
first order change of Fermi-energy 6.436359208371600E-002
force on displaced ion 10 direction 1 : -39.577 15.065 -32.344
Born effective charge ion 10 direction 1 : -1.236 0.414 -0.440
Linear response progress:
Degree of freedom: 29/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.237456145414E+00 -0.23746E+00 0.24400E-01 19385 0.453E-01
RMM: 2 -0.228527800371E+00 0.89283E-02 -0.13101E-02 14536 0.775E-02 0.253E-01
RMM: 3 -0.220058304111E+00 0.84695E-02 -0.17557E-03 14186 0.302E-02 0.130E-01
RMM: 4 -0.213248375877E+00 0.68099E-02 -0.47474E-04 14854 0.164E-02 0.465E-02
RMM: 5 -0.211561562943E+00 0.16868E-02 -0.62385E-05 15124 0.634E-03 0.155E-02
RMM: 6 -0.211708547068E+00 -0.14698E-03 -0.73648E-06 15552 0.235E-03 0.418E-03
RMM: 7 -0.211775359081E+00 -0.66812E-04 -0.70305E-07 15981 0.777E-04 0.222E-03
RMM: 8 -0.211815396666E+00 -0.40038E-04 -0.25171E-07 15834 0.445E-04 0.113E-03
RMM: 9 -0.211833360537E+00 -0.17964E-04 -0.24472E-07 16032 0.246E-04 0.528E-04
RMM: 10 -0.211839031500E+00 -0.56710E-05 0.33881E-06 16339 0.190E-04 0.246E-04
first order change of Fermi-energy -1.970806370100719E-002
force on displaced ion 10 direction 2 : 15.071 -11.066 10.056
Born effective charge ion 10 direction 2 : 0.262 -0.831 -0.174
Linear response progress:
Degree of freedom: 30/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.249449573342E+00 -0.24945E+00 0.40076E-01 20314 0.499E-01
RMM: 2 -0.231637023143E+00 0.17813E-01 -0.21706E-02 14454 0.101E-01 0.314E-01
RMM: 3 -0.223226648663E+00 0.84104E-02 -0.37876E-03 13975 0.441E-02 0.160E-01
RMM: 4 -0.216817713252E+00 0.64089E-02 -0.71143E-04 14862 0.189E-02 0.768E-02
RMM: 5 -0.214044060594E+00 0.27737E-02 -0.16590E-04 15097 0.108E-02 0.213E-02
RMM: 6 -0.214159217660E+00 -0.11516E-03 -0.21273E-05 15386 0.373E-03 0.655E-03
RMM: 7 -0.214220300228E+00 -0.61083E-04 -0.11862E-06 15960 0.122E-03 0.288E-03
RMM: 8 -0.214284621459E+00 -0.64321E-04 0.40577E-07 15914 0.684E-04 0.183E-03
RMM: 9 -0.214305321972E+00 -0.20701E-04 -0.40295E-06 16054 0.355E-04 0.875E-04
RMM: 10 -0.214312382207E+00 -0.70602E-05 -0.16075E-05 16145 0.290E-04 0.527E-04
first order change of Fermi-energy 4.185415658419789E-002
force on displaced ion 10 direction 3 : -32.346 10.055 -35.774
Born effective charge ion 10 direction 3 : -0.807 0.193 -1.153
Linear response progress:
Degree of freedom: 31/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.247712808114E+00 -0.24771E+00 0.29835E-01 20249 0.486E-01
RMM: 2 -0.222436244804E+00 0.25277E-01 -0.20092E-02 14620 0.971E-02 0.332E-01
RMM: 3 -0.212588375298E+00 0.98479E-02 -0.44508E-03 14218 0.463E-02 0.160E-01
RMM: 4 -0.206034959021E+00 0.65534E-02 -0.77745E-04 15199 0.192E-02 0.786E-02
RMM: 5 -0.203346083922E+00 0.26889E-02 -0.18278E-04 15196 0.110E-02 0.238E-02
RMM: 6 -0.203636543545E+00 -0.29046E-03 -0.23632E-05 15373 0.404E-03 0.697E-03
RMM: 7 -0.203757319218E+00 -0.12078E-03 -0.27661E-06 15993 0.135E-03 0.286E-03
RMM: 8 -0.203827354081E+00 -0.70035E-04 0.14033E-06 15917 0.666E-04 0.181E-03
RMM: 9 -0.203840299191E+00 -0.12945E-04 0.14426E-05 16078 0.379E-04 0.949E-04
RMM: 10 -0.203841437469E+00 -0.11383E-05 0.30017E-05 16065 0.315E-04 0.565E-04
first order change of Fermi-energy 2.657090816223784E-002
force on displaced ion 11 direction 1 : -30.623 33.094 -9.302
Born effective charge ion 11 direction 1 : -0.951 0.444 -0.321
Linear response progress:
Degree of freedom: 32/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.250919116063E+00 -0.25092E+00 0.44170E-01 20902 0.490E-01
RMM: 2 -0.228117876266E+00 0.22801E-01 -0.24187E-02 14507 0.102E-01 0.350E-01
RMM: 3 -0.219122802769E+00 0.89951E-02 -0.51333E-03 14023 0.506E-02 0.171E-01
RMM: 4 -0.212923418621E+00 0.61994E-02 -0.84677E-04 15046 0.197E-02 0.891E-02
RMM: 5 -0.209817140918E+00 0.31063E-02 -0.22584E-04 15278 0.127E-02 0.249E-02
RMM: 6 -0.209940939652E+00 -0.12380E-03 -0.25873E-05 15270 0.433E-03 0.752E-03
RMM: 7 -0.210052667413E+00 -0.11173E-03 0.57447E-06 15981 0.144E-03 0.322E-03
RMM: 8 -0.210124562173E+00 -0.71895E-04 0.23910E-05 15887 0.749E-04 0.203E-03
RMM: 9 -0.210138950452E+00 -0.14388E-04 -0.83797E-06 16051 0.406E-04 0.102E-03
RMM: 10 -0.210142140793E+00 -0.31903E-05 -0.58539E-05 16074 0.340E-04 0.626E-04
first order change of Fermi-energy 3.638535363471584E-002
force on displaced ion 11 direction 2 : 33.095 -43.055 8.016
Born effective charge ion 11 direction 2 : 0.409 -1.241 0.158
Linear response progress:
Degree of freedom: 33/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.241677757585E+00 -0.24168E+00 0.23358E-01 18888 0.434E-01
RMM: 2 -0.233192726949E+00 0.84850E-02 -0.13177E-02 14275 0.714E-02 0.224E-01
RMM: 3 -0.225865224068E+00 0.73275E-02 -0.14088E-03 13879 0.265E-02 0.121E-01
RMM: 4 -0.219663381476E+00 0.62018E-02 -0.40838E-04 14654 0.154E-02 0.418E-02
RMM: 5 -0.217859867341E+00 0.18035E-02 -0.54141E-05 15085 0.607E-03 0.118E-02
RMM: 6 -0.217957568571E+00 -0.97701E-04 -0.56103E-06 15590 0.195E-03 0.404E-03
RMM: 7 -0.218037608603E+00 -0.80040E-04 -0.79318E-07 15933 0.770E-04 0.243E-03
RMM: 8 -0.218085057716E+00 -0.47449E-04 -0.32833E-07 15764 0.453E-04 0.111E-03
RMM: 9 -0.218107180549E+00 -0.22123E-04 -0.20806E-07 15973 0.266E-04 0.536E-04
RMM: 10 -0.218111696145E+00 -0.45156E-05 0.42772E-06 16422 0.201E-04 0.257E-04
first order change of Fermi-energy -7.755637861728282E-003
force on displaced ion 11 direction 3 : -9.313 8.014 -9.566
Born effective charge ion 11 direction 3 : -0.124 0.081 -0.828
Linear response progress:
Degree of freedom: 34/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.249127745079E+00 -0.24913E+00 0.37965E-01 21315 0.499E-01
RMM: 2 -0.230136002818E+00 0.18992E-01 -0.15577E-02 15028 0.985E-02 0.332E-01
RMM: 3 -0.223889632301E+00 0.62464E-02 -0.66107E-03 14714 0.576E-02 0.139E-01
RMM: 4 -0.219509828556E+00 0.43798E-02 -0.29633E-04 15197 0.129E-02 0.744E-02
RMM: 5 -0.215439673032E+00 0.40702E-02 -0.16302E-04 15085 0.107E-02 0.128E-02
RMM: 6 -0.215713633823E+00 -0.27396E-03 -0.11826E-05 15923 0.271E-03 0.509E-03
RMM: 7 -0.215949282490E+00 -0.23565E-03 -0.15514E-06 15645 0.104E-03 0.180E-03
RMM: 8 -0.215946229228E+00 0.30533E-05 -0.31153E-07 15966 0.487E-04 0.114E-03
first order change of Fermi-energy 3.452286854178088E-002
force on displaced ion 12 direction 1 : -26.116 2.383 -5.916
Born effective charge ion 12 direction 1 : -0.636 -0.047 -0.476
Linear response progress:
Degree of freedom: 35/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.246779986245E+00 -0.24678E+00 0.30252E-01 19231 0.473E-01
RMM: 2 -0.238073117926E+00 0.87069E-02 -0.12289E-02 14850 0.805E-02 0.225E-01
RMM: 3 -0.229276929167E+00 0.87962E-02 -0.14376E-03 14566 0.283E-02 0.120E-01
RMM: 4 -0.221451483654E+00 0.78254E-02 -0.37655E-04 14003 0.155E-02 0.377E-02
RMM: 5 -0.219153268367E+00 0.22982E-02 -0.37659E-05 15221 0.568E-03 0.105E-02
RMM: 6 -0.219550356207E+00 -0.39709E-03 -0.58591E-06 15736 0.197E-03 0.278E-03
RMM: 7 -0.219573331031E+00 -0.22975E-04 -0.63600E-07 16164 0.629E-04 0.176E-03
RMM: 8 -0.219576677585E+00 -0.33466E-05 -0.29246E-07 16003 0.341E-04 0.690E-04
first order change of Fermi-energy 2.508859758565407E-003
force on displaced ion 12 direction 2 : 2.385 -11.708 -13.094
Born effective charge ion 12 direction 2 : -0.132 -0.557 -0.568
Linear response progress:
Degree of freedom: 36/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.242085038298E+00 -0.24209E+00 0.80824E-01 20209 0.512E-01
RMM: 2 -0.234460915268E+00 0.76241E-02 -0.24512E-02 15488 0.114E-01 0.319E-01
RMM: 3 -0.223073482569E+00 0.11387E-01 -0.30689E-03 14804 0.405E-02 0.171E-01
RMM: 4 -0.213077070838E+00 0.99964E-02 -0.12369E-03 14780 0.259E-02 0.441E-02
RMM: 5 -0.212025337595E+00 0.10517E-02 -0.59825E-05 15501 0.668E-03 0.165E-02
RMM: 6 -0.212400785733E+00 -0.37545E-03 -0.14386E-05 15983 0.312E-03 0.962E-03
RMM: 7 -0.212559321565E+00 -0.15854E-03 -0.51787E-06 15843 0.168E-03 0.398E-03
RMM: 8 -0.212651857971E+00 -0.92536E-04 -0.39822E-06 15999 0.103E-03 0.209E-03
RMM: 9 -0.212716217240E+00 -0.64359E-04 -0.58186E-06 16440 0.834E-04 0.110E-03
RMM: 10 -0.212713719177E+00 0.24981E-05 0.23807E-05 16571 0.507E-04 0.534E-04
first order change of Fermi-energy 7.182816944362180E-003
force on displaced ion 12 direction 3 : -5.925 -13.098 -43.257
Born effective charge ion 12 direction 3 : -0.726 -1.052 -3.175
Linear response progress:
Degree of freedom: 37/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.251321961674E+00 -0.25132E+00 0.27008E-01 19317 0.490E-01
RMM: 2 -0.231338511643E+00 0.19983E-01 -0.18138E-02 14418 0.946E-02 0.278E-01
RMM: 3 -0.223237569150E+00 0.81009E-02 -0.26349E-03 13917 0.385E-02 0.143E-01
RMM: 4 -0.217130371564E+00 0.61072E-02 -0.48799E-04 14695 0.170E-02 0.632E-02
RMM: 5 -0.214619367530E+00 0.25110E-02 -0.10943E-04 15097 0.887E-03 0.175E-02
RMM: 6 -0.214665050726E+00 -0.45683E-04 -0.14057E-05 15555 0.299E-03 0.521E-03
RMM: 7 -0.214750888621E+00 -0.85838E-04 -0.72463E-07 15949 0.101E-03 0.289E-03
RMM: 8 -0.214818693481E+00 -0.67805E-04 -0.14484E-07 15699 0.676E-04 0.174E-03
RMM: 9 -0.214835992862E+00 -0.17299E-04 0.50163E-07 16036 0.376E-04 0.802E-04
RMM: 10 -0.214836079781E+00 -0.86919E-07 0.40317E-06 16382 0.332E-04 0.497E-04
first order change of Fermi-energy 3.535349531094134E-002
force on displaced ion 13 direction 1 : -22.016 -22.259 -18.695
Born effective charge ion 13 direction 1 : -1.120 -0.222 -0.199
Linear response progress:
Degree of freedom: 38/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.254005767912E+00 -0.25401E+00 0.28400E-01 20095 0.523E-01
RMM: 2 -0.222908804197E+00 0.31097E-01 -0.21981E-02 14763 0.108E-01 0.340E-01
RMM: 3 -0.212945117911E+00 0.99637E-02 -0.46737E-03 14436 0.505E-02 0.162E-01
RMM: 4 -0.206296797926E+00 0.66483E-02 -0.68918E-04 15174 0.199E-02 0.779E-02
RMM: 5 -0.203610104551E+00 0.26867E-02 -0.17958E-04 15160 0.110E-02 0.238E-02
RMM: 6 -0.203893047090E+00 -0.28294E-03 -0.22512E-05 15547 0.399E-03 0.674E-03
RMM: 7 -0.204039424232E+00 -0.14638E-03 0.77471E-07 15985 0.126E-03 0.297E-03
RMM: 8 -0.204121739706E+00 -0.82315E-04 0.26596E-07 15749 0.722E-04 0.195E-03
RMM: 9 -0.204135867430E+00 -0.14128E-04 0.61946E-07 16188 0.398E-04 0.937E-04
RMM: 10 -0.204134315963E+00 0.15515E-05 0.63918E-06 16316 0.363E-04 0.632E-04
first order change of Fermi-energy 1.363525139770894E-002
force on displaced ion 13 direction 2 : -22.251 -33.466 -28.114
Born effective charge ion 13 direction 2 : -0.409 -0.993 -0.406
Linear response progress:
Degree of freedom: 39/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.257786776469E+00 -0.25779E+00 0.28770E-01 19992 0.512E-01
RMM: 2 -0.230265807743E+00 0.27521E-01 -0.23262E-02 14461 0.106E-01 0.313E-01
RMM: 3 -0.222178656983E+00 0.80872E-02 -0.42374E-03 14258 0.471E-02 0.154E-01
RMM: 4 -0.216569630877E+00 0.56090E-02 -0.59276E-04 15381 0.174E-02 0.788E-02
RMM: 5 -0.213483129703E+00 0.30865E-02 -0.17323E-04 15152 0.108E-02 0.206E-02
RMM: 6 -0.213449200907E+00 0.33929E-04 -0.18857E-05 15662 0.320E-03 0.620E-03
RMM: 7 -0.213591484760E+00 -0.14228E-03 -0.42358E-06 16003 0.109E-03 0.256E-03
RMM: 8 -0.213672160172E+00 -0.80675E-04 -0.35029E-06 15707 0.555E-04 0.117E-03
RMM: 9 -0.213680395189E+00 -0.82350E-05 -0.34480E-06 16096 0.335E-04 0.585E-04
first order change of Fermi-energy -2.785083413503475E-003
force on displaced ion 13 direction 3 : -18.699 -28.112 -30.972
Born effective charge ion 13 direction 3 : -0.353 -0.308 -0.924
Linear response progress:
Degree of freedom: 40/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.239878223763E+00 -0.23988E+00 0.23124E-01 18654 0.439E-01
RMM: 2 -0.231882080006E+00 0.79961E-02 -0.10869E-02 14222 0.685E-02 0.222E-01
RMM: 3 -0.224276950949E+00 0.76051E-02 -0.99186E-04 13848 0.240E-02 0.121E-01
RMM: 4 -0.216526801318E+00 0.77501E-02 -0.46470E-04 14689 0.180E-02 0.258E-02
RMM: 5 -0.215990553086E+00 0.53625E-03 -0.23815E-05 15384 0.390E-03 0.107E-02
RMM: 6 -0.216182403753E+00 -0.19185E-03 -0.37559E-06 15578 0.173E-03 0.292E-03
RMM: 7 -0.216261671881E+00 -0.79268E-04 -0.60983E-07 15994 0.664E-04 0.168E-03
RMM: 8 -0.216278940496E+00 -0.17269E-04 -0.30053E-07 16090 0.327E-04 0.881E-04
RMM: 9 -0.216288877013E+00 -0.99365E-05 0.16384E-06 15897 0.271E-04 0.368E-04
first order change of Fermi-energy 3.395780495468737E-002
force on displaced ion 14 direction 1 : -7.720 2.989 9.700
Born effective charge ion 14 direction 1 : -0.832 0.058 0.356
Linear response progress:
Degree of freedom: 41/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.241449850334E+00 -0.24145E+00 0.27082E-01 19517 0.474E-01
RMM: 2 -0.223674245526E+00 0.17776E-01 -0.16925E-02 14732 0.894E-02 0.300E-01
RMM: 3 -0.214078598628E+00 0.95956E-02 -0.32200E-03 13943 0.413E-02 0.145E-01
RMM: 4 -0.207691810170E+00 0.63868E-02 -0.54053E-04 14675 0.174E-02 0.641E-02
RMM: 5 -0.205387737379E+00 0.23041E-02 -0.10825E-04 15092 0.887E-03 0.202E-02
RMM: 6 -0.205590246372E+00 -0.20251E-03 -0.13578E-05 15443 0.330E-03 0.581E-03
RMM: 7 -0.205703836360E+00 -0.11359E-03 -0.78820E-07 16013 0.107E-03 0.311E-03
RMM: 8 -0.205772150719E+00 -0.68314E-04 -0.16719E-07 15829 0.644E-04 0.169E-03
RMM: 9 -0.205796091210E+00 -0.23940E-04 -0.14457E-06 15988 0.377E-04 0.725E-04
RMM: 10 -0.205795354050E+00 0.73716E-06 -0.24271E-05 16329 0.266E-04 0.393E-04
first order change of Fermi-energy -8.942166316694422E-003
force on displaced ion 14 direction 2 : 2.991 -19.612 -29.018
Born effective charge ion 14 direction 2 : 0.132 -0.676 -0.461
Linear response progress:
Degree of freedom: 42/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.290315694267E+00 -0.29032E+00 0.23543E-01 21484 0.526E-01
RMM: 2 -0.228413507854E+00 0.61902E-01 -0.30900E-02 14569 0.121E-01 0.385E-01
RMM: 3 -0.219417368354E+00 0.89961E-02 -0.68066E-03 14023 0.596E-02 0.182E-01
RMM: 4 -0.213317470772E+00 0.60999E-02 -0.81753E-04 15337 0.204E-02 0.981E-02
RMM: 5 -0.210074404639E+00 0.32431E-02 -0.25461E-04 15229 0.134E-02 0.275E-02
RMM: 6 -0.210107936226E+00 -0.33532E-04 -0.28707E-05 15519 0.437E-03 0.801E-03
RMM: 7 -0.210288736914E+00 -0.18080E-03 0.44101E-07 16066 0.145E-03 0.353E-03
RMM: 8 -0.210396173661E+00 -0.10744E-03 0.45252E-06 15696 0.859E-04 0.177E-03
RMM: 9 -0.210396856457E+00 -0.68280E-06 0.22258E-05 16112 0.484E-04 0.971E-04
first order change of Fermi-energy 2.860019683608162E-002
force on displaced ion 14 direction 3 : 9.687 -29.030 -57.005
Born effective charge ion 14 direction 3 : 0.535 -0.367 -1.802
Linear response progress:
Degree of freedom: 43/780
N E dE d eps ncg rms rms(c)
RMM: 1 -0.242194479319E+00 -0.24219E+00 0.87170E-01 19856 0.504E-01
RMM: 2 -0.234444501361E+00 0.77500E-02 -0.22552E-02 15449 0.110E-01 0.313E-01
RMM: 3 -0.223356569940E+00 0.11088E-01 -0.25798E-03 14978 0.384E-02 0.170E-01
RMM: 4 -0.213110208144E+00 0.10246E-01 -0.14214E-03 15196 0.281E-02 0.384E-02