Using device 0 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 1, local rank 1, local size 4) : Tesla V100-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 SiC O H
POSCAR found : 4 types and 368 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.665408175830E+04 0.66541E+04 -0.46305E+05 12528 0.106E+03
DAV: 2 -0.153978647672E+04 -0.81939E+04 -0.79545E+04 15380 0.272E+02
DAV: 3 -0.248850218957E+04 -0.94872E+03 -0.94274E+03 15128 0.975E+01
DAV: 4 -0.251478246255E+04 -0.26280E+02 -0.26187E+02 15136 0.175E+01
DAV: 5 -0.251565131634E+04 -0.86885E+00 -0.86773E+00 15352 0.291E+00 0.105E+02
DAV: 6 -0.224356585662E+04 0.27209E+03 -0.10056E+03 14160 0.302E+01 0.488E+01
DAV: 7 -0.223162152513E+04 0.11944E+02 -0.49893E+01 16256 0.763E+00 0.230E+01
DAV: 8 -0.222780710892E+04 0.38144E+01 -0.89633E+00 14856 0.383E+00 0.943E+00
DAV: 9 -0.222700647365E+04 0.80064E+00 -0.21477E+00 15632 0.187E+00 0.219E+00
DAV: 10 -0.222706279104E+04 -0.56317E-01 -0.24941E-01 14424 0.712E-01 0.132E+00
DAV: 11 -0.222710314268E+04 -0.40352E-01 -0.14742E-01 13952 0.586E-01 0.578E-01
DAV: 12 -0.222710406481E+04 -0.92213E-03 -0.31577E-02 16808 0.330E-01 0.334E-01
DAV: 13 -0.222710230644E+04 0.17584E-02 -0.17940E-02 13944 0.232E-01 0.157E-01
DAV: 14 -0.222710108452E+04 0.12219E-02 -0.47831E-03 17664 0.127E-01 0.123E-01
DAV: 15 -0.222709972160E+04 0.13629E-02 -0.16022E-03 14664 0.974E-02 0.585E-02
DAV: 16 -0.222709890072E+04 0.82089E-03 -0.76148E-04 16184 0.887E-02 0.513E-02
DAV: 17 -0.222709874805E+04 0.15267E-03 -0.11803E-03 15664 0.625E-02 0.316E-02
DAV: 18 -0.222709872479E+04 0.23261E-04 -0.29810E-04 14984 0.239E-02 0.260E-02
DAV: 19 -0.222709868682E+04 0.37966E-04 -0.34147E-05 13608 0.157E-02 0.132E-02
DAV: 20 -0.222709867564E+04 0.11180E-04 -0.33942E-05 13464 0.113E-02 0.636E-03
DAV: 21 -0.222709867501E+04 0.63242E-06 -0.19152E-05 9632 0.656E-03
1 F= -.22270987E+04 E0= -.22270987E+04 d E =0.000000E+00
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.222709867415E+04 0.85919E-06 -0.37856E-06 15696 0.276E-03
DAV: 2 -0.222709867421E+04 -0.63577E-07 -0.63578E-07 14728 0.857E-04
DAV: 3 -0.222709867421E+04 -0.12515E-08 -0.12477E-08 8136 0.123E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.503546923731E+04 -0.50355E+04 0.27064E+02 31329 0.986E+01
RMM: 2 -0.432183505281E+04 0.71363E+03 -0.60404E+02 22202 0.245E+01
RMM: 3 -0.432961375277E+04 -0.77787E+01 -0.21358E+01 22330 0.409E+00
RMM: 4 -0.433019382016E+04 -0.58007E+00 -0.89657E-01 22965 0.815E-01
RMM: 5 -0.433021671636E+04 -0.22896E-01 -0.85443E-02 23598 0.202E-01
RMM: 6 -0.433021913501E+04 -0.24186E-02 -0.13360E-02 26084 0.610E-02
RMM: 7 -0.433021946201E+04 -0.32700E-03 -0.14851E-02 28962 0.352E-02
RMM: 8 -0.433021946521E+04 -0.32066E-05 -0.12973E-02 29673 0.308E-02
RMM: 9 -0.433021944727E+04 0.17947E-04 -0.13411E-02 29920 0.303E-02
RMM: 10 -0.433021944743E+04 -0.15948E-06 -0.13286E-02 29880 0.303E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.505575362717E+04 -0.50558E+04 0.21663E+02 30991 0.989E+01
RMM: 2 -0.432328383715E+04 0.73247E+03 -0.63935E+02 22228 0.245E+01
RMM: 3 -0.433198317919E+04 -0.86993E+01 -0.22358E+01 22381 0.418E+00
RMM: 4 -0.433259216393E+04 -0.60898E+00 -0.96512E-01 22924 0.836E-01
RMM: 5 -0.433261632953E+04 -0.24166E-01 -0.87659E-02 23423 0.209E-01
RMM: 6 -0.433261874199E+04 -0.24125E-02 -0.11331E-02 26031 0.619E-02
RMM: 7 -0.433261908014E+04 -0.33815E-03 -0.90817E-03 28724 0.347E-02
RMM: 8 -0.433261912749E+04 -0.47351E-04 -0.88242E-03 29353 0.300E-02
RMM: 9 -0.433261914869E+04 -0.21201E-04 -0.85029E-03 29592 0.295E-02
RMM: 10 -0.433261913774E+04 0.10956E-04 -0.84247E-03 29560 0.295E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.505929283739E+04 -0.50593E+04 0.56552E+01 31326 0.986E+01
RMM: 2 -0.432221643659E+04 0.73708E+03 -0.59406E+02 22228 0.244E+01
RMM: 3 -0.432928868773E+04 -0.70723E+01 -0.20502E+01 22418 0.405E+00
RMM: 4 -0.432983309035E+04 -0.54440E+00 -0.83210E-01 22929 0.798E-01
RMM: 5 -0.432985417778E+04 -0.21087E-01 -0.83649E-02 23557 0.198E-01
RMM: 6 -0.432985627300E+04 -0.20952E-02 -0.16141E-02 26362 0.600E-02
RMM: 7 -0.432985648520E+04 -0.21219E-03 -0.13564E-02 29033 0.354E-02
RMM: 8 -0.432985646676E+04 0.18435E-04 -0.12476E-02 29656 0.312E-02
RMM: 9 -0.432985648372E+04 -0.16955E-04 -0.13076E-02 29898 0.307E-02
RMM: 10 -0.432985648763E+04 -0.39129E-05 -0.13998E-02 29866 0.307E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.222490024456E+02 -0.22249E+02 -0.67020E+01 22187 0.393E+00
RMM: 2 -0.229687022582E+02 -0.71970E+00 -0.72596E-01 22354 0.786E-01
RMM: 3 -0.229777046483E+02 -0.90024E-02 -0.21339E-02 22807 0.115E-01
RMM: 4 -0.229783123793E+02 -0.60773E-03 -0.12216E-03 22849 0.243E-02
RMM: 5 -0.229783464126E+02 -0.34033E-04 -0.11522E-04 22144 0.636E-03
RMM: 6 -0.229783496954E+02 -0.32828E-05 -0.22606E-05 21037 0.236E-03
change of polarisation eV/A/(eV/A) component 1 : 45.957 -0.193 -0.528
dielectric tensor component 1 : 2.552 -0.007 -0.018
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.214545298210E+02 -0.21455E+02 -0.63059E+01 22077 0.387E+00
RMM: 2 -0.220717398428E+02 -0.61721E+00 -0.73710E-01 22491 0.777E-01
RMM: 3 -0.220808692488E+02 -0.91294E-02 -0.21508E-02 22845 0.115E-01
RMM: 4 -0.220814793212E+02 -0.61007E-03 -0.12287E-03 22872 0.243E-02
RMM: 5 -0.220815136808E+02 -0.34360E-04 -0.11180E-04 22185 0.639E-03
RMM: 6 -0.220815171843E+02 -0.35036E-05 -0.23680E-05 21089 0.241E-03
change of polarisation eV/A/(eV/A) component 2 : -0.193 44.163 -0.243
dielectric tensor component 2 : -0.007 2.491 -0.008
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.225198039346E+02 -0.22520E+02 -0.68723E+01 22171 0.394E+00
RMM: 2 -0.232173157753E+02 -0.69751E+00 -0.73282E-01 22417 0.785E-01
RMM: 3 -0.232266561535E+02 -0.93404E-02 -0.22027E-02 22845 0.115E-01
RMM: 4 -0.232272710450E+02 -0.61489E-03 -0.12431E-03 22843 0.245E-02
RMM: 5 -0.232273050099E+02 -0.33965E-04 -0.11171E-04 22137 0.640E-03
RMM: 6 -0.232273085200E+02 -0.35101E-05 -0.22881E-05 21019 0.239E-03
change of polarisation eV/A/(eV/A) component 3 : -0.528 -0.243 46.454
dielectric tensor component 3 : -0.018 -0.008 2.568
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.222490024456E+02 -0.22249E+02 -0.67020E+01 22187 0.393E+00
RMM: 2 -0.229687022582E+02 -0.71970E+00 -0.72596E-01 22354 0.786E-01 0.846E+00
RMM: 3 -0.180274639938E+02 0.49412E+01 -0.24349E+00 22892 0.121E+00 0.460E+00
RMM: 4 -0.887943289332E+01 0.91480E+01 -0.16738E+00 22832 0.966E-01 0.129E+00
RMM: 5 -0.545242030560E+01 0.34270E+01 -0.15248E-01 22987 0.303E-01 0.652E-01
RMM: 6 -0.412927572510E+01 0.13231E+01 -0.27569E-02 22471 0.146E-01 0.177E-01
RMM: 7 -0.363127957038E+01 0.49800E+00 -0.14601E-02 23572 0.558E-02 0.116E-01
RMM: 8 -0.343267562845E+01 0.19860E+00 -0.65120E-03 23177 0.455E-02 0.463E-02
RMM: 9 -0.343133417850E+01 0.13414E-02 0.11948E-03 24849 0.213E-02 0.298E-02
RMM: 10 -0.346475147214E+01 -0.33417E-01 0.50420E-03 25822 0.136E-02 0.120E-02
RMM: 11 -0.349551869563E+01 -0.30767E-01 0.73797E-03 27807 0.961E-03 0.507E-03
RMM: 12 -0.350639710717E+01 -0.10878E-01 0.83449E-03 30661 0.764E-03 0.260E-03
RMM: 13 -0.350943669523E+01 -0.30396E-02 0.87694E-03 31577 0.725E-03 0.114E-03
RMM: 14 -0.350875826418E+01 0.67843E-03 0.14973E-02 31309 0.711E-03 0.622E-04
RMM: 15 -0.350795231539E+01 0.80595E-03 0.15588E-02 31507 0.709E-03 0.321E-04
RMM: 16 -0.350741438702E+01 0.53793E-03 0.16593E-02 31308 0.708E-03 0.181E-04
RMM: 17 -0.350791031965E+01 -0.49593E-03 0.97984E-03 31424 0.708E-03 0.103E-04
RMM: 18 -0.350749607985E+01 0.41424E-03 0.12997E-02 31494 0.708E-03 0.511E-05
RMM: 19 -0.350764781788E+01 -0.15174E-03 0.12134E-02 31676 0.707E-03 0.327E-05
RMM: 20 -0.350777055353E+01 -0.12274E-03 0.10267E-02 31854 0.707E-03 0.272E-05
RMM: 21 -0.350775700625E+01 0.13547E-04 0.97714E-03 32051 0.707E-03 0.217E-05
RMM: 22 -0.350753152962E+01 0.22548E-03 0.12513E-02 32171 0.707E-03 0.181E-05
RMM: 23 -0.350819013962E+01 -0.65861E-03 0.55616E-03 32307 0.707E-03 0.257E-05
RMM: 24 -0.350767549919E+01 0.51464E-03 0.11263E-02 32416 0.707E-03 0.237E-05
RMM: 25 -0.350797497616E+01 -0.29948E-03 0.94556E-03 32524 0.707E-03 0.317E-05
RMM: 26 -0.350783140835E+01 0.14357E-03 0.10717E-02 32589 0.707E-03 0.342E-05
RMM: 27 -0.350801304450E+01 -0.18164E-03 0.91011E-03 32656 0.707E-03 0.395E-05
RMM: 28 -0.350766236900E+01 0.35068E-03 0.12585E-02 32710 0.707E-03 0.417E-05
RMM: 29 -0.350822297305E+01 -0.56060E-03 0.69581E-03 32753 0.707E-03 0.472E-05
RMM: 30 -0.350768233490E+01 0.54064E-03 0.12557E-02 32804 0.707E-03 0.464E-05
RMM: 31 -0.350816067534E+01 -0.47834E-03 0.77174E-03 32834 0.707E-03 0.509E-05
change of polarisation eV/A/(eV/A) component 1 : 39.950 -0.324 -0.583
dielectric tensor component 1 : 2.349 -0.011 -0.020
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.214545298210E+02 -0.21455E+02 -0.63059E+01 22077 0.387E+00
RMM: 2 -0.220717398428E+02 -0.61721E+00 -0.73710E-01 22491 0.777E-01 0.834E+00
RMM: 3 -0.172086335371E+02 0.48631E+01 -0.28986E+00 22898 0.124E+00 0.451E+00
RMM: 4 -0.914778850817E+01 0.80608E+01 -0.16078E+00 22846 0.912E-01 0.146E+00
RMM: 5 -0.520975405558E+01 0.39380E+01 -0.29445E-01 22990 0.346E-01 0.698E-01
RMM: 6 -0.392665984600E+01 0.12831E+01 -0.11437E-01 22723 0.140E-01 0.222E-01
RMM: 7 -0.320354269042E+01 0.72312E+00 -0.80026E-02 23547 0.657E-02 0.126E-01
RMM: 8 -0.297778851321E+01 0.22575E+00 -0.68238E-02 23513 0.513E-02 0.493E-02
RMM: 9 -0.295724385609E+01 0.20545E-01 -0.68507E-02 25420 0.219E-02 0.278E-02
RMM: 10 -0.299993638510E+01 -0.42693E-01 -0.56068E-02 26586 0.143E-02 0.132E-02
RMM: 11 -0.303090053257E+01 -0.30964E-01 -0.63247E-02 28211 0.111E-02 0.508E-03
RMM: 12 -0.304142823175E+01 -0.10528E-01 -0.64870E-02 31059 0.909E-03 0.265E-03
RMM: 13 -0.304553460645E+01 -0.41064E-02 -0.64321E-02 31853 0.874E-03 0.108E-03
RMM: 14 -0.304431847720E+01 0.12161E-02 -0.59402E-02 31718 0.858E-03 0.608E-04
RMM: 15 -0.304427819397E+01 0.40283E-04 -0.64303E-02 31893 0.856E-03 0.323E-04
RMM: 16 -0.304435003504E+01 -0.71841E-04 -0.68756E-02 31707 0.855E-03 0.178E-04
RMM: 17 -0.304392347271E+01 0.42656E-03 -0.65696E-02 31813 0.855E-03 0.101E-04
RMM: 18 -0.304375808014E+01 0.16539E-03 -0.62650E-02 31905 0.855E-03 0.663E-05
RMM: 19 -0.304401204627E+01 -0.25397E-03 -0.64772E-02 32064 0.855E-03 0.500E-05
RMM: 20 -0.304380960548E+01 0.20244E-03 -0.63259E-02 32190 0.855E-03 0.437E-05
RMM: 21 -0.304382201707E+01 -0.12412E-04 -0.63207E-02 32384 0.855E-03 0.364E-05
RMM: 22 -0.304408114834E+01 -0.25913E-03 -0.66370E-02 32506 0.855E-03 0.390E-05
RMM: 23 -0.304392017120E+01 0.16098E-03 -0.64167E-02 32670 0.855E-03 0.311E-05
RMM: 24 -0.304389920305E+01 0.20968E-04 -0.64190E-02 32792 0.855E-03 0.342E-05
RMM: 25 -0.304387684591E+01 0.22357E-04 -0.64223E-02 32927 0.855E-03 0.383E-05
RMM: 26 -0.304431054202E+01 -0.43370E-03 -0.66695E-02 33005 0.855E-03 0.495E-05
RMM: 27 -0.304395750708E+01 0.35303E-03 -0.64733E-02 33125 0.855E-03 0.473E-05
RMM: 28 -0.304384162107E+01 0.11589E-03 -0.63550E-02 33192 0.855E-03 0.536E-05
RMM: 29 -0.304419452265E+01 -0.35290E-03 -0.67141E-02 33249 0.855E-03 0.563E-05
RMM: 30 -0.304373667169E+01 0.45785E-03 -0.62264E-02 33306 0.855E-03 0.612E-05
RMM: 31 -0.304368395112E+01 0.52721E-04 -0.61488E-02 33341 0.855E-03 0.636E-05
RMM: 32 -0.304411018554E+01 -0.42623E-03 -0.66062E-02 33368 0.855E-03 0.674E-05
change of polarisation eV/A/(eV/A) component 2 : -0.324 38.040 -0.131
dielectric tensor component 2 : -0.011 2.284 -0.004
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.225198039346E+02 -0.22520E+02 -0.68723E+01 22171 0.394E+00
RMM: 2 -0.232173157753E+02 -0.69751E+00 -0.73282E-01 22417 0.785E-01 0.850E+00
RMM: 3 -0.183723377307E+02 0.48450E+01 -0.22607E+00 22902 0.118E+00 0.466E+00
RMM: 4 -0.937782137420E+01 0.89945E+01 -0.15102E+00 22828 0.947E-01 0.137E+00
RMM: 5 -0.585018265863E+01 0.35276E+01 -0.14426E-01 23004 0.303E-01 0.667E-01
RMM: 6 -0.458952761407E+01 0.12607E+01 -0.25811E-02 22645 0.132E-01 0.184E-01
RMM: 7 -0.401547231275E+01 0.57406E+00 -0.33323E-03 23494 0.522E-02 0.110E-01
RMM: 8 -0.382470451780E+01 0.19077E+00 -0.21178E-03 23105 0.403E-02 0.428E-02
RMM: 9 -0.377480577202E+01 0.49899E-01 -0.84197E-04 24577 0.194E-02 0.274E-02
RMM: 10 -0.380713725186E+01 -0.32331E-01 -0.12917E-03 25324 0.126E-02 0.126E-02
RMM: 11 -0.383443649931E+01 -0.27299E-01 -0.44130E-03 26841 0.882E-03 0.541E-03
RMM: 12 -0.384671930451E+01 -0.12283E-01 -0.76863E-03 29169 0.672E-03 0.263E-03
RMM: 13 -0.384969445127E+01 -0.29751E-02 -0.85388E-03 30425 0.619E-03 0.106E-03
RMM: 14 -0.384960420671E+01 0.90245E-04 -0.86355E-03 30184 0.601E-03 0.579E-04
RMM: 15 -0.384847333424E+01 0.11309E-02 -0.60726E-03 30396 0.599E-03 0.279E-04
RMM: 16 -0.384808642288E+01 0.38691E-03 -0.54939E-03 30200 0.598E-03 0.157E-04
RMM: 17 -0.384818337693E+01 -0.96954E-04 -0.74348E-03 30395 0.598E-03 0.796E-05
RMM: 18 -0.384831350641E+01 -0.13013E-03 -0.88737E-03 30590 0.598E-03 0.468E-05
RMM: 19 -0.384845024784E+01 -0.13674E-03 -0.96404E-03 30765 0.598E-03 0.343E-05
RMM: 20 -0.384835758977E+01 0.92658E-04 -0.10220E-02 30934 0.598E-03 0.266E-05
RMM: 21 -0.384829380851E+01 0.63781E-04 -0.11468E-02 31172 0.598E-03 0.410E-05
RMM: 22 -0.384826517956E+01 0.28629E-04 -0.21148E-02 31290 0.598E-03 0.554E-05
RMM: 23 -0.384848580634E+01 -0.22063E-03 -0.21770E-02 31482 0.597E-03 0.658E-05
RMM: 24 -0.384853976058E+01 -0.53954E-04 -0.16922E-02 31632 0.597E-03 0.725E-05
RMM: 25 -0.384861619145E+01 -0.76431E-04 -0.16853E-02 31796 0.597E-03 0.766E-05
RMM: 26 -0.384863135037E+01 -0.15159E-04 -0.17015E-02 31917 0.597E-03 0.827E-05
RMM: 27 -0.384867176485E+01 -0.40414E-04 -0.17288E-02 32037 0.597E-03 0.852E-05
RMM: 28 -0.384864344615E+01 0.28319E-04 -0.17314E-02 32158 0.597E-03 0.914E-05
change of polarisation eV/A/(eV/A) component 3 : -0.583 -0.131 40.908
dielectric tensor component 3 : -0.020 -0.004 2.381
Linear response DOF= 1104
Linear response progress:
Degree of freedom: 1/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.873803282989E-02 -0.87380E-02 -0.17097E-02 34794 0.147E-01
RMM: 2 -0.223297920038E-03 0.85147E-02 -0.34549E-03 21719 0.462E-02 0.119E-01
RMM: 3 -0.281070552730E-02 -0.25874E-02 -0.30472E-04 22841 0.125E-02 0.737E-02
RMM: 4 -0.496681056077E-02 -0.21561E-02 -0.33892E-04 22882 0.148E-02 0.176E-02
RMM: 5 -0.518328153731E-02 -0.21647E-03 0.57734E-05 22964 0.420E-03 0.793E-03
RMM: 6 -0.519761709949E-02 -0.14336E-04 0.10961E-04 23402 0.172E-03 0.394E-03
RMM: 7 -0.513180772866E-02 0.65809E-04 0.12514E-04 23350 0.120E-03 0.175E-03
RMM: 8 -0.510871164897E-02 0.23096E-04 0.13389E-04 24798 0.519E-04 0.834E-04
RMM: 9 -0.509432650150E-02 0.14385E-04 0.13410E-04 25434 0.402E-04 0.433E-04
RMM: 10 -0.509721152615E-02 -0.28850E-05 0.13956E-04 27839 0.248E-04 0.150E-04
RMM: 11 -0.509768799016E-02 -0.47646E-06 0.14272E-04 31210 0.189E-04 0.877E-05
RMM: 12 -0.509652075819E-02 0.11672E-05 0.14988E-04 31770 0.179E-04 0.302E-05
RMM: 13 -0.509616831763E-02 0.35244E-06 0.15216E-04 32270 0.174E-04 0.155E-05
first order change of Fermi-energy 2.447838095199217E-002
force on displaced ion 1 direction 1 : -24.299 -1.609 -1.225
Born effective charge ion 1 direction 1 : 2.351 -0.041 0.077
Linear response progress:
Degree of freedom: 2/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205833179647E-01 -0.20583E-01 -0.70090E-02 36852 0.196E-01
RMM: 2 -0.225686259733E-02 0.18326E-01 -0.55249E-03 21118 0.633E-02 0.184E-01
RMM: 3 -0.408273157540E-02 -0.18259E-02 -0.52283E-04 22823 0.167E-02 0.113E-01
RMM: 4 -0.527916906333E-02 -0.11964E-02 -0.75492E-04 23064 0.188E-02 0.198E-02
RMM: 5 -0.551484013865E-02 -0.23567E-03 -0.26524E-04 23080 0.552E-03 0.945E-03
RMM: 6 -0.551420473963E-02 0.63540E-06 -0.24460E-04 23579 0.206E-03 0.522E-03
RMM: 7 -0.545604181028E-02 0.58163E-04 -0.26437E-04 23683 0.137E-03 0.227E-03
RMM: 8 -0.540327567327E-02 0.52766E-04 -0.27561E-04 24726 0.817E-04 0.107E-03
RMM: 9 -0.538222502478E-02 0.21051E-04 -0.26226E-04 26062 0.531E-04 0.560E-04
RMM: 10 -0.537662207564E-02 0.56029E-05 -0.23624E-04 27641 0.383E-04 0.184E-04
RMM: 11 -0.537562669484E-02 0.99538E-06 -0.21578E-04 31447 0.287E-04 0.107E-04
RMM: 12 -0.537634581088E-02 -0.71912E-06 -0.21430E-04 32181 0.273E-04 0.442E-05
RMM: 13 -0.537736732778E-02 -0.10215E-05 -0.22274E-04 33009 0.265E-04 0.235E-05
first order change of Fermi-energy 6.487268292963422E-002
force on displaced ion 1 direction 2 : -1.609 -28.160 -5.159
Born effective charge ion 1 direction 2 : 0.538 2.846 0.351
Linear response progress:
Degree of freedom: 3/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.194791168602E-01 -0.19479E-01 -0.53069E-02 36977 0.186E-01
RMM: 2 -0.346272574421E-02 0.16016E-01 -0.49797E-03 20978 0.613E-02 0.166E-01
RMM: 3 -0.512654858874E-02 -0.16638E-02 -0.41454E-04 22770 0.157E-02 0.101E-01
RMM: 4 -0.602933362474E-02 -0.90279E-03 -0.60732E-04 23004 0.176E-02 0.199E-02
RMM: 5 -0.630334063807E-02 -0.27401E-03 -0.15201E-04 23040 0.536E-03 0.924E-03
RMM: 6 -0.626335672797E-02 0.39984E-04 -0.11302E-04 23531 0.203E-03 0.487E-03
RMM: 7 -0.621325648947E-02 0.50100E-04 -0.12751E-04 23568 0.134E-03 0.208E-03
RMM: 8 -0.617341657301E-02 0.39840E-04 -0.13802E-04 24767 0.698E-04 0.109E-03
RMM: 9 -0.616124788450E-02 0.12169E-04 -0.15853E-04 25651 0.506E-04 0.540E-04
RMM: 10 -0.616338051226E-02 -0.21326E-05 -0.17418E-04 27479 0.332E-04 0.194E-04
RMM: 11 -0.616753828429E-02 -0.41578E-05 -0.19069E-04 31039 0.249E-04 0.102E-04
RMM: 12 -0.617036657640E-02 -0.28283E-05 -0.20511E-04 31962 0.234E-04 0.460E-05
RMM: 13 -0.617139298693E-02 -0.10264E-05 -0.21447E-04 32685 0.227E-04 0.208E-05
first order change of Fermi-energy 6.040851800948044E-003
force on displaced ion 1 direction 3 : -1.224 -5.160 -26.999
Born effective charge ion 1 direction 3 : -0.124 0.135 2.939
Linear response progress:
Degree of freedom: 4/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.354332674297E-01 -0.35433E-01 -0.12416E-01 36610 0.244E-01
RMM: 2 -0.564417894032E-02 0.29789E-01 -0.96863E-03 21544 0.790E-02 0.223E-01
RMM: 3 -0.691434176155E-02 -0.12702E-02 -0.80498E-04 22961 0.197E-02 0.134E-01
RMM: 4 -0.749133992033E-02 -0.57700E-03 -0.74784E-04 23136 0.220E-02 0.205E-02
RMM: 5 -0.777389904851E-02 -0.28256E-03 -0.29748E-05 23093 0.577E-03 0.122E-02
RMM: 6 -0.783092800133E-02 -0.57029E-04 0.40304E-05 23396 0.289E-03 0.575E-03
RMM: 7 -0.777586861444E-02 0.55059E-04 0.60205E-05 23785 0.159E-03 0.297E-03
RMM: 8 -0.769284730079E-02 0.83021E-04 0.70896E-05 24275 0.115E-03 0.102E-03
RMM: 9 -0.768624947749E-02 0.65978E-05 0.73531E-05 26452 0.508E-04 0.533E-04
first order change of Fermi-energy -7.029932439535647E-002
force on displaced ion 2 direction 1 : -35.252 1.526 0.349
Born effective charge ion 2 direction 1 : 3.747 -0.304 0.384
Linear response progress:
Degree of freedom: 5/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135550875402E-01 -0.13555E-01 -0.21827E-02 35873 0.172E-01
RMM: 2 -0.205982395136E-02 0.11495E-01 -0.45226E-03 22096 0.564E-02 0.148E-01
RMM: 3 -0.473513849766E-02 -0.26753E-02 -0.42372E-04 22867 0.153E-02 0.891E-02
RMM: 4 -0.671194288390E-02 -0.19768E-02 -0.62861E-04 22955 0.172E-02 0.221E-02
RMM: 5 -0.708031103543E-02 -0.36837E-03 -0.24190E-04 22975 0.534E-03 0.957E-03
RMM: 6 -0.705385654951E-02 0.26454E-04 -0.20323E-04 23220 0.235E-03 0.490E-03
RMM: 7 -0.701984406764E-02 0.34012E-04 -0.22348E-04 23258 0.134E-03 0.188E-03
RMM: 8 -0.698310150759E-02 0.36743E-04 -0.23646E-04 24384 0.677E-04 0.108E-03
RMM: 9 -0.696214218599E-02 0.20959E-04 -0.24831E-04 24861 0.520E-04 0.503E-04
RMM: 10 -0.696311070684E-02 -0.96852E-06 -0.26305E-04 27078 0.271E-04 0.178E-04
RMM: 11 -0.696500041099E-02 -0.18897E-05 -0.26781E-04 30546 0.193E-04 0.107E-04
RMM: 12 -0.696569951396E-02 -0.69910E-06 -0.26886E-04 31562 0.180E-04 0.474E-05
RMM: 13 -0.696612147359E-02 -0.42196E-06 -0.27309E-04 32289 0.173E-04 0.197E-05
RMM: 14 -0.696570420905E-02 0.41726E-06 -0.26693E-04 32349 0.170E-04 0.102E-05
first order change of Fermi-energy 2.597620585546578E-002
force on displaced ion 2 direction 2 : 1.527 -31.238 -1.405
Born effective charge ion 2 direction 2 : -0.157 1.976 -0.066
Linear response progress:
Degree of freedom: 6/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.196431631060E-01 -0.19643E-01 -0.53642E-02 37219 0.196E-01
RMM: 2 -0.300571965394E-02 0.16637E-01 -0.54806E-03 21841 0.647E-02 0.172E-01
RMM: 3 -0.498167959937E-02 -0.19760E-02 -0.54855E-04 22807 0.173E-02 0.105E-01
RMM: 4 -0.620757666924E-02 -0.12259E-02 -0.74209E-04 23045 0.195E-02 0.218E-02
RMM: 5 -0.656930107218E-02 -0.36172E-03 -0.17395E-04 23031 0.563E-03 0.940E-03
RMM: 6 -0.656789092775E-02 0.14101E-05 -0.12355E-04 23395 0.234E-03 0.498E-03
RMM: 7 -0.655742832116E-02 0.10463E-04 -0.11122E-04 23616 0.127E-03 0.226E-03
RMM: 8 -0.650397143860E-02 0.53457E-04 -0.90937E-05 24387 0.863E-04 0.110E-03
RMM: 9 -0.648794205921E-02 0.16029E-04 -0.75851E-05 25483 0.543E-04 0.536E-04
RMM: 10 -0.648659161110E-02 0.13504E-05 -0.97657E-05 27237 0.341E-04 0.201E-04
first order change of Fermi-energy -2.755941824432728E-002
force on displaced ion 2 direction 3 : 0.349 -1.403 -28.624
Born effective charge ion 2 direction 3 : 0.207 -0.447 2.669
Linear response progress:
Degree of freedom: 7/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205072049579E-01 -0.20507E-01 -0.44308E-02 36691 0.210E-01
RMM: 2 -0.316871047580E-02 0.17338E-01 -0.59615E-03 21740 0.671E-02 0.183E-01
RMM: 3 -0.550317537285E-02 -0.23345E-02 -0.60197E-04 22824 0.180E-02 0.112E-01
RMM: 4 -0.731901764142E-02 -0.18158E-02 -0.99138E-04 23024 0.210E-02 0.210E-02
RMM: 5 -0.772902108870E-02 -0.41000E-03 -0.36019E-04 23073 0.610E-03 0.961E-03
RMM: 6 -0.775906990808E-02 -0.30049E-04 -0.34508E-04 23507 0.240E-03 0.510E-03
RMM: 7 -0.773138447835E-02 0.27685E-04 -0.39669E-04 23829 0.130E-03 0.249E-03
RMM: 8 -0.767968216012E-02 0.51702E-04 -0.43793E-04 24551 0.859E-04 0.111E-03
RMM: 9 -0.766239007177E-02 0.17292E-04 -0.47512E-04 25855 0.547E-04 0.577E-04
RMM: 10 -0.765806876716E-02 0.43213E-05 -0.50502E-04 27737 0.372E-04 0.184E-04
RMM: 11 -0.766227301768E-02 -0.42043E-05 -0.52844E-04 31563 0.278E-04 0.939E-05
RMM: 12 -0.766392393976E-02 -0.16509E-05 -0.54283E-04 32461 0.263E-04 0.389E-05
RMM: 13 -0.766345273061E-02 0.47121E-06 -0.53608E-04 33108 0.256E-04 0.185E-05
first order change of Fermi-energy -9.605527517653201E-003
force on displaced ion 3 direction 1 : -29.433 -0.425 -3.732
Born effective charge ion 3 direction 1 : 3.217 0.113 0.527
Linear response progress:
Degree of freedom: 8/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.293984084409E-01 -0.29398E-01 -0.82375E-02 36946 0.240E-01
RMM: 2 -0.479052404591E-02 0.24608E-01 -0.71440E-03 21680 0.763E-02 0.212E-01
RMM: 3 -0.680438171212E-02 -0.20139E-02 -0.25192E-04 22714 0.202E-02 0.126E-01
RMM: 4 -0.835404033245E-02 -0.15497E-02 -0.19971E-04 22971 0.225E-02 0.209E-02
RMM: 5 -0.884047274137E-02 -0.48643E-03 0.63833E-04 23042 0.635E-03 0.116E-02
RMM: 6 -0.890042843245E-02 -0.59956E-04 0.73663E-04 23370 0.265E-03 0.601E-03
RMM: 7 -0.888292525078E-02 0.17503E-04 0.68816E-04 23520 0.168E-03 0.306E-03
RMM: 8 -0.882947602932E-02 0.53449E-04 0.65476E-04 24183 0.108E-03 0.107E-03
RMM: 9 -0.882207008421E-02 0.74059E-05 0.63952E-04 26086 0.529E-04 0.666E-04
RMM: 10 -0.881542067781E-02 0.66494E-05 0.64632E-04 27223 0.390E-04 0.238E-04
RMM: 11 -0.881989541515E-02 -0.44747E-05 0.63438E-04 30307 0.290E-04 0.105E-04
RMM: 12 -0.882046995142E-02 -0.57454E-06 0.63745E-04 31911 0.261E-04 0.520E-05
RMM: 13 -0.882026103679E-02 0.20891E-06 0.64142E-04 32441 0.254E-04 0.228E-05
RMM: 14 -0.881996625915E-02 0.29478E-06 0.64304E-04 32678 0.252E-04 0.112E-05
first order change of Fermi-energy -9.791445692508560E-003
force on displaced ion 3 direction 2 : -0.426 -34.977 1.105
Born effective charge ion 3 direction 2 : 0.313 3.460 0.133
Linear response progress:
Degree of freedom: 9/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.283586930647E-01 -0.28359E-01 -0.76737E-02 37189 0.236E-01
RMM: 2 -0.532883858862E-02 0.23030E-01 -0.69944E-03 21874 0.754E-02 0.208E-01
RMM: 3 -0.742739535621E-02 -0.20986E-02 -0.53935E-04 22932 0.197E-02 0.126E-01
RMM: 4 -0.906999807090E-02 -0.16426E-02 -0.10660E-03 23039 0.225E-02 0.214E-02
RMM: 5 -0.952257853855E-02 -0.45258E-03 -0.32786E-04 23098 0.655E-03 0.109E-02
RMM: 6 -0.955283059258E-02 -0.30252E-04 -0.28998E-04 23520 0.267E-03 0.569E-03
RMM: 7 -0.953911959602E-02 0.13711E-04 -0.36585E-04 23805 0.158E-03 0.290E-03
RMM: 8 -0.949403743959E-02 0.45082E-04 -0.43822E-04 24539 0.108E-03 0.109E-03
RMM: 9 -0.949119367001E-02 0.28438E-05 -0.49908E-04 26336 0.588E-04 0.674E-04
RMM: 10 -0.949296445042E-02 -0.17708E-05 -0.56715E-04 27877 0.444E-04 0.256E-04
RMM: 11 -0.949844370324E-02 -0.54793E-05 -0.59958E-04 30647 0.352E-04 0.113E-04
RMM: 12 -0.950198693513E-02 -0.35432E-05 -0.62612E-04 32334 0.322E-04 0.505E-05
RMM: 13 -0.950296213571E-02 -0.97520E-06 -0.63356E-04 32958 0.315E-04 0.244E-05
RMM: 14 -0.950241366559E-02 0.54847E-06 -0.62888E-04 33056 0.312E-04 0.136E-05
first order change of Fermi-energy 5.934776460115865E-002
force on displaced ion 3 direction 3 : -3.732 1.104 -33.398
Born effective charge ion 3 direction 3 : 0.246 -0.036 3.694
Linear response progress:
Degree of freedom: 10/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.300291036300E-01 -0.30029E-01 -0.96820E-02 36781 0.229E-01
RMM: 2 -0.456245461217E-02 0.25467E-01 -0.77356E-03 21225 0.727E-02 0.211E-01
RMM: 3 -0.593827456428E-02 -0.13758E-02 -0.65877E-04 22869 0.186E-02 0.128E-01
RMM: 4 -0.662006209368E-02 -0.68179E-03 -0.78629E-04 23074 0.218E-02 0.210E-02
RMM: 5 -0.690593416235E-02 -0.28587E-03 -0.36583E-05 23048 0.544E-03 0.123E-02
RMM: 6 -0.699554628749E-02 -0.89612E-04 0.36070E-06 23254 0.304E-03 0.551E-03
RMM: 7 -0.692970781135E-02 0.65838E-04 0.11249E-05 23904 0.140E-03 0.289E-03
RMM: 8 -0.685734073394E-02 0.72367E-04 0.85384E-06 24321 0.102E-03 0.128E-03
RMM: 9 -0.682626249633E-02 0.31078E-04 0.73687E-06 25648 0.582E-04 0.627E-04
RMM: 10 -0.682419470740E-02 0.20678E-05 0.70985E-06 28056 0.351E-04 0.323E-04
first order change of Fermi-energy -2.718223224312810E-002
force on displaced ion 4 direction 1 : -32.460 0.970 2.370
Born effective charge ion 4 direction 1 : 3.697 -0.312 -0.162
Linear response progress:
Degree of freedom: 11/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102194087401E-01 -0.10219E-01 -0.14118E-02 35089 0.156E-01
RMM: 2 -0.102100178758E-02 0.91984E-02 -0.40764E-03 21848 0.496E-02 0.129E-01
RMM: 3 -0.378076101352E-02 -0.27598E-02 -0.35280E-04 22783 0.139E-02 0.790E-02
RMM: 4 -0.611734820334E-02 -0.23366E-02 -0.51706E-04 22963 0.167E-02 0.189E-02
RMM: 5 -0.647614247250E-02 -0.35879E-03 -0.80338E-05 23006 0.513E-03 0.857E-03
RMM: 6 -0.648097960772E-02 -0.48371E-05 -0.27690E-05 23237 0.197E-03 0.442E-03
first order change of Fermi-energy 1.898713048707479E-002
force on displaced ion 4 direction 2 : 0.990 -25.616 0.232
Born effective charge ion 4 direction 2 : 0.054 2.345 -0.108
Linear response progress:
Degree of freedom: 12/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.201307518117E-01 -0.20131E-01 -0.59612E-02 37063 0.200E-01
RMM: 2 -0.282577195612E-02 0.17305E-01 -0.40478E-03 21448 0.634E-02 0.180E-01
RMM: 3 -0.513769096314E-02 -0.23119E-02 0.85747E-05 22815 0.171E-02 0.112E-01
RMM: 4 -0.694941105435E-02 -0.18117E-02 0.95493E-04 23041 0.204E-02 0.218E-02
RMM: 5 -0.727904931373E-02 -0.32964E-03 0.19888E-03 23099 0.544E-03 0.104E-02
RMM: 6 -0.734952818588E-02 -0.70479E-04 0.23485E-03 23480 0.253E-03 0.508E-03
RMM: 7 -0.731374860642E-02 0.35780E-04 0.25681E-03 23905 0.126E-03 0.252E-03
RMM: 8 -0.727739535767E-02 0.36353E-04 0.27513E-03 24386 0.934E-04 0.118E-03
RMM: 9 -0.726259995228E-02 0.14795E-04 0.28176E-03 25612 0.596E-04 0.595E-04
RMM: 10 -0.726811999387E-02 -0.55200E-05 0.27720E-03 27936 0.373E-04 0.231E-04
RMM: 11 -0.727299557476E-02 -0.48756E-05 0.27244E-03 30198 0.304E-04 0.113E-04
RMM: 12 -0.727580511194E-02 -0.28095E-05 0.27016E-03 31782 0.279E-04 0.478E-05
RMM: 13 -0.727690835593E-02 -0.11032E-05 0.26911E-03 32684 0.270E-04 0.219E-05
RMM: 14 -0.727738253078E-02 -0.47417E-06 0.26847E-03 32747 0.268E-04 0.110E-05
first order change of Fermi-energy 4.200800137568739E-002
force on displaced ion 4 direction 3 : 2.372 0.251 -27.638
Born effective charge ion 4 direction 3 : 0.072 0.225 3.101
Linear response progress:
Degree of freedom: 13/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.270650985257E-01 -0.27065E-01 -0.91498E-02 36799 0.219E-01
RMM: 2 -0.331475985233E-02 0.23750E-01 -0.73598E-03 21522 0.715E-02 0.211E-01
RMM: 3 -0.506428405091E-02 -0.17495E-02 -0.67096E-04 22872 0.188E-02 0.128E-01
RMM: 4 -0.586834781177E-02 -0.80406E-03 -0.90004E-04 23075 0.211E-02 0.216E-02
RMM: 5 -0.617046779768E-02 -0.30212E-03 -0.25299E-04 23072 0.634E-03 0.109E-02
RMM: 6 -0.615697290225E-02 0.13495E-04 -0.20807E-04 23506 0.239E-03 0.577E-03
RMM: 7 -0.611473175399E-02 0.42241E-04 -0.23656E-04 23663 0.153E-03 0.281E-03
RMM: 8 -0.602473821499E-02 0.89994E-04 -0.24442E-04 24366 0.109E-03 0.107E-03
RMM: 9 -0.600876577993E-02 0.15972E-04 -0.23355E-04 26039 0.539E-04 0.670E-04
RMM: 10 -0.600069771798E-02 0.80681E-05 -0.23945E-04 27125 0.404E-04 0.278E-04
RMM: 11 -0.600165584977E-02 -0.95813E-06 -0.24031E-04 29963 0.294E-04 0.106E-04
RMM: 12 -0.600305830169E-02 -0.14025E-05 -0.24359E-04 32013 0.261E-04 0.549E-05
RMM: 13 -0.600300181680E-02 0.56485E-07 -0.24340E-04 32489 0.254E-04 0.241E-05
RMM: 14 -0.600304231236E-02 -0.40496E-07 -0.24599E-04 32761 0.251E-04 0.113E-05
first order change of Fermi-energy 1.664019599800781E-002
force on displaced ion 5 direction 1 : -31.532 3.550 1.837
Born effective charge ion 5 direction 1 : 3.088 0.078 -0.209
Linear response progress:
Degree of freedom: 14/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114552637732E-01 -0.11455E-01 -0.20039E-02 36248 0.168E-01
RMM: 2 -0.127075725410E-02 0.10185E-01 -0.34664E-03 21860 0.511E-02 0.145E-01
RMM: 3 -0.426558417972E-02 -0.29948E-02 -0.36846E-04 22734 0.141E-02 0.888E-02
RMM: 4 -0.629910135333E-02 -0.20335E-02 -0.49831E-04 22981 0.161E-02 0.185E-02
RMM: 5 -0.640613905869E-02 -0.10704E-03 -0.92664E-05 23055 0.461E-03 0.715E-03
RMM: 6 -0.634312274563E-02 0.63016E-04 -0.74241E-05 23546 0.162E-03 0.387E-03
RMM: 7 -0.625500160149E-02 0.88121E-04 -0.88931E-05 23484 0.118E-03 0.166E-03
RMM: 8 -0.622837615202E-02 0.26625E-04 -0.97029E-05 24739 0.537E-04 0.910E-04
RMM: 9 -0.622187534767E-02 0.65008E-05 -0.93179E-05 25105 0.435E-04 0.464E-04
first order change of Fermi-energy 1.076409682790325E-002
force on displaced ion 5 direction 2 : 3.557 -31.260 1.000
Born effective charge ion 5 direction 2 : 0.316 2.141 0.621
Linear response progress:
Degree of freedom: 15/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.250253331516E-01 -0.25025E-01 -0.80123E-02 36444 0.217E-01
RMM: 2 -0.276066598041E-02 0.22265E-01 -0.67999E-03 21571 0.700E-02 0.215E-01
RMM: 3 -0.484607545702E-02 -0.20854E-02 -0.65927E-04 22761 0.188E-02 0.131E-01
RMM: 4 -0.598523274362E-02 -0.11392E-02 -0.65259E-04 23064 0.214E-02 0.218E-02
RMM: 5 -0.625112789923E-02 -0.26590E-03 0.62047E-05 23119 0.657E-03 0.115E-02
RMM: 6 -0.624544128488E-02 0.56866E-05 0.14857E-04 23603 0.229E-03 0.607E-03
RMM: 7 -0.619717796050E-02 0.48263E-04 0.14701E-04 23497 0.178E-03 0.278E-03
RMM: 8 -0.613549129858E-02 0.61687E-04 0.14044E-04 24453 0.978E-04 0.883E-04
RMM: 9 -0.612090222199E-02 0.14589E-04 0.14294E-04 26331 0.494E-04 0.612E-04
RMM: 10 -0.611859839847E-02 0.23038E-05 0.14156E-04 27239 0.388E-04 0.183E-04
RMM: 11 -0.611976246288E-02 -0.11641E-05 0.14246E-04 30788 0.287E-04 0.959E-05
RMM: 12 -0.612089158306E-02 -0.11291E-05 0.13872E-04 32368 0.264E-04 0.440E-05
RMM: 13 -0.612172203162E-02 -0.83045E-06 0.13649E-04 32847 0.259E-04 0.245E-05
RMM: 14 -0.612228556883E-02 -0.56354E-06 0.12951E-04 33060 0.257E-04 0.115E-05
first order change of Fermi-energy 1.082564814167686E-002
force on displaced ion 5 direction 3 : 1.835 0.989 -35.351
Born effective charge ion 5 direction 3 : -0.168 0.575 2.709
Linear response progress:
Degree of freedom: 16/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.983834416087E-02 -0.98383E-02 -0.24525E-02 34987 0.154E-01
RMM: 2 -0.970150419086E-04 0.97413E-02 -0.29299E-03 22117 0.436E-02 0.134E-01
RMM: 3 -0.359753849158E-02 -0.35005E-02 -0.29632E-04 22536 0.126E-02 0.832E-02
RMM: 4 -0.621742495055E-02 -0.26199E-02 -0.18218E-04 22627 0.147E-02 0.164E-02
RMM: 5 -0.629371149206E-02 -0.76287E-04 0.26454E-04 22813 0.372E-03 0.679E-03
RMM: 6 -0.622371707545E-02 0.69994E-04 0.40345E-04 23039 0.143E-03 0.360E-03
RMM: 7 -0.612504280377E-02 0.98674E-04 0.51139E-04 23233 0.992E-04 0.157E-03
RMM: 8 -0.608652908263E-02 0.38514E-04 0.57710E-04 24123 0.534E-04 0.779E-04
RMM: 9 -0.607999787071E-02 0.65312E-05 0.63913E-04 25000 0.344E-04 0.394E-04
RMM: 10 -0.608198756332E-02 -0.19897E-05 0.65735E-04 26981 0.203E-04 0.155E-04
RMM: 11 -0.608115331164E-02 0.83425E-06 0.67013E-04 29891 0.146E-04 0.895E-05
RMM: 12 -0.608071709537E-02 0.43622E-06 0.66910E-04 30491 0.137E-04 0.395E-05
RMM: 13 -0.608225779681E-02 -0.15407E-05 0.65508E-04 31415 0.129E-04 0.195E-05
RMM: 14 -0.608119899722E-02 0.10588E-05 0.66693E-04 31269 0.127E-04 0.892E-06
first order change of Fermi-energy -2.852628229860765E-002
force on displaced ion 6 direction 1 : -30.516 -0.538 -2.360
Born effective charge ion 6 direction 1 : 1.882 0.068 -0.347
Linear response progress:
Degree of freedom: 17/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.331890932044E-01 -0.33189E-01 -0.10640E-01 36906 0.242E-01
RMM: 2 -0.529039423266E-02 0.27899E-01 -0.90458E-03 21185 0.772E-02 0.234E-01
RMM: 3 -0.657156739541E-02 -0.12812E-02 -0.72865E-04 22651 0.202E-02 0.139E-01
RMM: 4 -0.699683443329E-02 -0.42527E-03 -0.75370E-04 23018 0.215E-02 0.210E-02
RMM: 5 -0.735246594950E-02 -0.35563E-03 -0.58043E-05 23041 0.612E-03 0.113E-02
RMM: 6 -0.733396678428E-02 0.18499E-04 0.48353E-06 23444 0.268E-03 0.593E-03
RMM: 7 -0.733172464963E-02 0.22421E-05 0.20288E-05 23434 0.174E-03 0.296E-03
first order change of Fermi-energy 9.643995135130701E-002
force on displaced ion 6 direction 2 : -0.533 -37.559 -1.676
Born effective charge ion 6 direction 2 : -0.302 3.305 0.527
Linear response progress:
Degree of freedom: 18/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.230791189656E-01 -0.23079E-01 -0.75581E-02 37273 0.207E-01
RMM: 2 -0.343076444598E-02 0.19648E-01 -0.60580E-03 21483 0.670E-02 0.195E-01
RMM: 3 -0.534805355170E-02 -0.19173E-02 -0.47831E-04 22637 0.181E-02 0.120E-01
RMM: 4 -0.639153843713E-02 -0.10435E-02 -0.18846E-04 22911 0.198E-02 0.225E-02
RMM: 5 -0.670776544236E-02 -0.31623E-03 0.68380E-04 22996 0.585E-03 0.963E-03
RMM: 6 -0.664880582474E-02 0.58960E-04 0.88962E-04 23429 0.252E-03 0.533E-03
RMM: 7 -0.662887864669E-02 0.19927E-04 0.11126E-03 23573 0.131E-03 0.245E-03
RMM: 8 -0.655697017581E-02 0.71908E-04 0.12769E-03 24287 0.942E-04 0.105E-03
RMM: 9 -0.653246140585E-02 0.24509E-04 0.13822E-03 25605 0.552E-04 0.603E-04
RMM: 10 -0.652122794999E-02 0.11233E-04 0.14426E-03 27321 0.366E-04 0.225E-04
RMM: 11 -0.651983584529E-02 0.13921E-05 0.14698E-03 30610 0.274E-04 0.114E-04
RMM: 12 -0.651916368897E-02 0.67216E-06 0.14907E-03 31946 0.253E-04 0.454E-05
RMM: 13 -0.651803137588E-02 0.11323E-05 0.15046E-03 32959 0.244E-04 0.250E-05
RMM: 14 -0.651678195882E-02 0.12494E-05 0.15155E-03 33011 0.242E-04 0.128E-05
first order change of Fermi-energy 1.446759189058233E-002
force on displaced ion 6 direction 3 : -2.360 -1.662 -30.241
Born effective charge ion 6 direction 3 : -0.754 -0.211 2.789
Linear response progress:
Degree of freedom: 19/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.274367183245E-01 -0.27437E-01 -0.63000E-02 36867 0.237E-01
RMM: 2 -0.411628034904E-02 0.23320E-01 -0.76339E-03 21860 0.768E-02 0.208E-01
RMM: 3 -0.641405534360E-02 -0.22978E-02 -0.68148E-04 22900 0.199E-02 0.125E-01
RMM: 4 -0.826137408779E-02 -0.18473E-02 -0.93524E-04 23093 0.231E-02 0.209E-02
RMM: 5 -0.877786031033E-02 -0.51649E-03 -0.85044E-05 23143 0.615E-03 0.117E-02
RMM: 6 -0.891937486956E-02 -0.14151E-03 -0.28400E-05 23420 0.301E-03 0.561E-03
RMM: 7 -0.892408530491E-02 -0.47104E-05 -0.14060E-05 23768 0.156E-03 0.316E-03
first order change of Fermi-energy 3.874761350075584E-002
force on displaced ion 7 direction 1 : -33.748 -0.601 -1.638
Born effective charge ion 7 direction 1 : 3.582 0.058 0.178
Linear response progress:
Degree of freedom: 20/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.250862733028E-01 -0.25086E-01 -0.50359E-02 37039 0.232E-01
RMM: 2 -0.341675556237E-02 0.21670E-01 -0.77091E-03 21899 0.753E-02 0.207E-01
RMM: 3 -0.579348790620E-02 -0.23767E-02 -0.73689E-04 22934 0.200E-02 0.124E-01
RMM: 4 -0.771852311335E-02 -0.19250E-02 -0.84131E-04 23110 0.229E-02 0.212E-02
RMM: 5 -0.816861966198E-02 -0.45010E-03 -0.38843E-05 23154 0.558E-03 0.126E-02
RMM: 6 -0.837966445417E-02 -0.21104E-03 0.42492E-05 23339 0.318E-03 0.571E-03
RMM: 7 -0.842286576510E-02 -0.43201E-04 0.80131E-05 23845 0.162E-03 0.321E-03
RMM: 8 -0.833785062828E-02 0.85015E-04 0.12527E-04 24300 0.134E-03 0.115E-03
RMM: 9 -0.832983020842E-02 0.80204E-05 0.14295E-04 26189 0.610E-04 0.649E-04
RMM: 10 -0.831746147863E-02 0.12369E-04 0.15987E-04 27904 0.430E-04 0.228E-04
RMM: 11 -0.831702221585E-02 0.43926E-06 0.17062E-04 31129 0.338E-04 0.113E-04
RMM: 12 -0.831746562764E-02 -0.44341E-06 0.17607E-04 32984 0.308E-04 0.477E-05
RMM: 13 -0.831764907238E-02 -0.18344E-06 0.18412E-04 33425 0.303E-04 0.227E-05
RMM: 14 -0.831749272743E-02 0.15634E-06 0.18335E-04 33614 0.300E-04 0.118E-05
first order change of Fermi-energy -1.995938408725362E-002
force on displaced ion 7 direction 2 : -0.596 -33.684 -1.967
Born effective charge ion 7 direction 2 : 0.030 3.070 -0.145
Linear response progress:
Degree of freedom: 21/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.329855517505E-01 -0.32986E-01 -0.74435E-02 37268 0.257E-01
RMM: 2 -0.641041252685E-02 0.26575E-01 -0.84778E-03 22053 0.821E-02 0.221E-01
RMM: 3 -0.828314637618E-02 -0.18727E-02 -0.64393E-04 23028 0.206E-02 0.132E-01
RMM: 4 -0.955942505486E-02 -0.12763E-02 -0.32068E-04 23167 0.239E-02 0.220E-02
RMM: 5 -0.993907634387E-02 -0.37965E-03 0.96925E-04 23183 0.652E-03 0.124E-02
RMM: 6 -0.100107169518E-01 -0.71641E-04 0.13046E-03 23428 0.323E-03 0.591E-03
RMM: 7 -0.996378932219E-02 0.46928E-04 0.15484E-03 23940 0.165E-03 0.331E-03
RMM: 8 -0.985745621843E-02 0.10633E-03 0.17819E-03 24310 0.132E-03 0.112E-03
RMM: 9 -0.983903095675E-02 0.18425E-04 0.18618E-03 26574 0.588E-04 0.649E-04
RMM: 10 -0.983258404616E-02 0.64469E-05 0.19084E-03 28058 0.438E-04 0.211E-04
RMM: 11 -0.983023445549E-02 0.23496E-05 0.19546E-03 31312 0.341E-04 0.115E-04
RMM: 12 -0.983005889181E-02 0.17556E-06 0.19720E-03 32503 0.319E-04 0.522E-05
RMM: 13 -0.982861463473E-02 0.14443E-05 0.19935E-03 33137 0.312E-04 0.233E-05
first order change of Fermi-energy -7.412049738992899E-002
force on displaced ion 7 direction 3 : -1.635 -1.967 -38.624
Born effective charge ion 7 direction 3 : -0.206 -0.278 4.387
Linear response progress:
Degree of freedom: 22/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.182451400373E-01 -0.18245E-01 -0.44217E-02 36833 0.195E-01
RMM: 2 -0.297558933030E-02 0.15270E-01 -0.48229E-03 21422 0.631E-02 0.165E-01
RMM: 3 -0.499480975274E-02 -0.20192E-02 -0.45481E-04 22989 0.163E-02 0.103E-01
RMM: 4 -0.646946856310E-02 -0.14747E-02 -0.63036E-04 23093 0.195E-02 0.202E-02
RMM: 5 -0.671383238202E-02 -0.24436E-03 0.23772E-05 23089 0.510E-03 0.104E-02
RMM: 6 -0.675394589760E-02 -0.40114E-04 0.87709E-05 23329 0.252E-03 0.489E-03
RMM: 7 -0.668476128205E-02 0.69185E-04 0.13528E-04 23861 0.133E-03 0.224E-03
RMM: 8 -0.664145343756E-02 0.43308E-04 0.18420E-04 24726 0.739E-04 0.110E-03
RMM: 9 -0.662426862376E-02 0.17185E-04 0.16500E-04 25682 0.511E-04 0.535E-04
RMM: 10 -0.662602808264E-02 -0.17595E-05 0.15986E-04 27706 0.332E-04 0.176E-04
RMM: 11 -0.662647708908E-02 -0.44901E-06 0.15333E-04 30879 0.257E-04 0.100E-04
RMM: 12 -0.662899600978E-02 -0.25189E-05 0.13928E-04 31964 0.240E-04 0.373E-05
RMM: 13 -0.662686071980E-02 0.21353E-05 0.16415E-04 32573 0.232E-04 0.196E-05
RMM: 14 -0.662905347471E-02 -0.21928E-05 0.14237E-04 32564 0.231E-04 0.109E-05
first order change of Fermi-energy -5.210860389289751E-002
force on displaced ion 8 direction 1 : -25.963 0.568 -2.929
Born effective charge ion 8 direction 1 : 3.199 -0.123 -0.118
Linear response progress:
Degree of freedom: 23/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.244511986042E-01 -0.24451E-01 -0.89666E-02 36682 0.213E-01
RMM: 2 -0.252325162500E-02 0.21928E-01 -0.64191E-03 21206 0.687E-02 0.193E-01
RMM: 3 -0.475076370375E-02 -0.22275E-02 -0.51546E-04 22694 0.179E-02 0.117E-01
RMM: 4 -0.651631734094E-02 -0.17656E-02 -0.53317E-04 22913 0.203E-02 0.205E-02
RMM: 5 -0.691399957886E-02 -0.39768E-03 0.13123E-04 23020 0.577E-03 0.106E-02
RMM: 6 -0.694892969955E-02 -0.34930E-04 0.22138E-04 23434 0.234E-03 0.553E-03
RMM: 7 -0.693728742949E-02 0.11642E-04 0.27366E-04 23528 0.148E-03 0.274E-03
RMM: 8 -0.689119348229E-02 0.46094E-04 0.32387E-04 24375 0.975E-04 0.107E-03
RMM: 9 -0.687748028446E-02 0.13713E-04 0.34732E-04 25806 0.539E-04 0.631E-04
RMM: 10 -0.687197736382E-02 0.55029E-05 0.36928E-04 27252 0.377E-04 0.253E-04
RMM: 11 -0.687233364800E-02 -0.35628E-06 0.37920E-04 30426 0.281E-04 0.109E-04
RMM: 12 -0.687242899151E-02 -0.95344E-07 0.38814E-04 32254 0.253E-04 0.500E-05