Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H N O
POSCAR found : 4 types and 344 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.768344109902E+04 0.76834E+04 -0.52014E+05 12861 0.112E+03
DAV: 2 -0.176201947094E+04 -0.94455E+04 -0.91310E+04 16641 0.303E+02
DAV: 3 -0.271557123118E+04 -0.95355E+03 -0.94360E+03 14598 0.102E+02
DAV: 4 -0.274031423547E+04 -0.24743E+02 -0.24631E+02 15768 0.178E+01
DAV: 5 -0.274106724357E+04 -0.75301E+00 -0.75200E+00 15759 0.289E+00 0.845E+01
DAV: 6 -0.258230261256E+04 0.15876E+03 -0.33460E+02 14166 0.208E+01 0.459E+01
DAV: 7 -0.255170255809E+04 0.30600E+02 -0.75884E+01 15570 0.112E+01 0.223E+01
DAV: 8 -0.254769989561E+04 0.40027E+01 -0.25528E+01 14787 0.555E+00 0.759E+00
DAV: 9 -0.254750403159E+04 0.19586E+00 -0.24114E+00 15525 0.256E+00 0.268E+00
DAV: 10 -0.254748720694E+04 0.16825E-01 -0.71508E-01 14517 0.121E+00 0.859E-01
DAV: 11 -0.254748937040E+04 -0.21635E-02 -0.11680E-01 14418 0.475E-01 0.463E-01
DAV: 12 -0.254748459189E+04 0.47785E-02 -0.19995E-02 15048 0.259E-01 0.240E-01
DAV: 13 -0.254748104666E+04 0.35452E-02 -0.81849E-03 14508 0.209E-01 0.116E-01
DAV: 14 -0.254748119748E+04 -0.15082E-03 -0.61712E-03 15003 0.133E-01 0.742E-02
DAV: 15 -0.254748171148E+04 -0.51400E-03 -0.13692E-03 14796 0.598E-02 0.463E-02
DAV: 16 -0.254748200293E+04 -0.29144E-03 -0.50233E-04 15030 0.267E-02 0.437E-02
DAV: 17 -0.254748215406E+04 -0.15113E-03 -0.25168E-04 14292 0.164E-02 0.191E-02
DAV: 18 -0.254748233926E+04 -0.18521E-03 -0.78342E-05 13248 0.181E-02 0.115E-02
DAV: 19 -0.254748236796E+04 -0.28696E-04 -0.45617E-05 14085 0.100E-02 0.702E-03
DAV: 20 -0.254748238276E+04 -0.14795E-04 -0.65843E-06 8982 0.563E-03 0.355E-03
DAV: 21 -0.254748238775E+04 -0.49958E-05 -0.55420E-06 9270 0.429E-03
1 F= -.25474824E+04 E0= -.25474824E+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 -0.254748238855E+04 -0.79456E-06 -0.32888E-06 15894 0.247E-03
DAV: 2 -0.254748238857E+04 -0.28878E-07 -0.28883E-07 13050 0.651E-04
DAV: 3 -0.254748238858E+04 -0.82218E-09 -0.81470E-09 9009 0.105E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.609078471307E+04 -0.60908E+04 -0.48360E+03 35205 0.107E+02
RMM: 2 -0.457486045333E+04 0.15159E+04 -0.90529E+02 21366 0.317E+01
RMM: 3 -0.459054481130E+04 -0.15684E+02 -0.41360E+01 22234 0.583E+00
RMM: 4 -0.459182806729E+04 -0.12833E+01 -0.20800E+00 22563 0.125E+00
RMM: 5 -0.459188994675E+04 -0.61879E-01 -0.18722E-01 22519 0.318E-01
RMM: 6 -0.459189720276E+04 -0.72560E-02 -0.17196E-02 23375 0.904E-02
RMM: 7 -0.459189779205E+04 -0.58929E-03 -0.64465E-03 24998 0.402E-02
RMM: 8 -0.459189787077E+04 -0.78722E-04 -0.51137E-03 26071 0.296E-02
RMM: 9 -0.459189787275E+04 -0.19773E-05 -0.47347E-03 26254 0.280E-02
RMM: 10 -0.459189788486E+04 -0.12106E-04 -0.51763E-03 26526 0.280E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.591304456735E+04 -0.59130E+04 -0.32736E+03 34367 0.107E+02
RMM: 2 -0.457364737608E+04 0.13394E+04 -0.87394E+02 21355 0.306E+01
RMM: 3 -0.458811830986E+04 -0.14471E+02 -0.38170E+01 22182 0.558E+00
RMM: 4 -0.458930121506E+04 -0.11829E+01 -0.19814E+00 22690 0.122E+00
RMM: 5 -0.458935979003E+04 -0.58575E-01 -0.17757E-01 22632 0.310E-01
RMM: 6 -0.458936669836E+04 -0.69083E-02 -0.16591E-02 23468 0.895E-02
RMM: 7 -0.458936726657E+04 -0.56820E-03 -0.59999E-03 25062 0.401E-02
RMM: 8 -0.458936734484E+04 -0.78273E-04 -0.50834E-03 26027 0.294E-02
RMM: 9 -0.458936735149E+04 -0.66509E-05 -0.48743E-03 26244 0.279E-02
RMM: 10 -0.458936734910E+04 0.23915E-05 -0.46567E-03 26501 0.278E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.568913488241E+04 -0.56891E+04 -0.17765E+03 33512 0.106E+02
RMM: 2 -0.457301157857E+04 0.11161E+04 -0.80050E+02 21344 0.292E+01
RMM: 3 -0.458665126199E+04 -0.13640E+02 -0.33960E+01 22252 0.525E+00
RMM: 4 -0.458770715195E+04 -0.10559E+01 -0.18447E+00 22680 0.115E+00
RMM: 5 -0.458776404600E+04 -0.56894E-01 -0.16593E-01 22736 0.295E-01
RMM: 6 -0.458777061595E+04 -0.65700E-02 -0.16931E-02 23497 0.858E-02
RMM: 7 -0.458777121080E+04 -0.59485E-03 -0.67257E-03 25158 0.391E-02
RMM: 8 -0.458777129233E+04 -0.81532E-04 -0.53265E-03 26100 0.288E-02
RMM: 9 -0.458777129919E+04 -0.68595E-05 -0.54897E-03 26229 0.273E-02
RMM: 10 -0.458777131077E+04 -0.11580E-04 -0.57499E-03 26468 0.272E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.317622150276E+02 -0.31762E+02 -0.15871E+02 24272 0.460E+00
RMM: 2 -0.344115671859E+02 -0.26494E+01 -0.10708E+00 20915 0.910E-01
RMM: 3 -0.344338633225E+02 -0.22296E-01 -0.42847E-02 22141 0.137E-01
RMM: 4 -0.344354383291E+02 -0.15750E-02 -0.23890E-03 22326 0.324E-02
RMM: 5 -0.344355302344E+02 -0.91905E-04 -0.23136E-04 21962 0.834E-03
RMM: 6 -0.344355395983E+02 -0.93640E-05 -0.30127E-05 21477 0.306E-03
change of polarisation eV/A/(eV/A) component 1 : 68.872 5.394 -10.940
dielectric tensor component 1 : 3.580 0.202 -0.410
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.311460462679E+02 -0.31146E+02 -0.15643E+02 24247 0.450E+00
RMM: 2 -0.480206327547E+02 -0.16875E+02 -0.10747E+00 20852 0.907E-01
RMM: 3 -0.480439599274E+02 -0.23327E-01 -0.44118E-02 22091 0.138E-01
RMM: 4 -0.480456189553E+02 -0.16590E-02 -0.30451E-03 22336 0.324E-02
RMM: 5 -0.480456822400E+02 -0.63285E-04 -0.47625E-04 21930 0.836E-03
RMM: 6 -0.480456762785E+02 0.59615E-05 -0.10348E-04 21393 0.306E-03
RMM: 7 -0.480456715734E+02 0.47051E-05 -0.31005E-05 21054 0.190E-03
change of polarisation eV/A/(eV/A) component 2 : 5.394 96.091 24.820
dielectric tensor component 2 : 0.202 4.600 0.930
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.279392170265E+02 -0.27939E+02 -0.13348E+02 24247 0.433E+00
RMM: 2 -0.324604905808E+02 -0.45213E+01 -0.97835E-01 20728 0.891E-01
RMM: 3 -0.324808572432E+02 -0.20367E-01 -0.39061E-02 22082 0.134E-01
RMM: 4 -0.324822589632E+02 -0.14017E-02 -0.21733E-03 22339 0.310E-02
RMM: 5 -0.324823370411E+02 -0.78078E-04 -0.21829E-04 21957 0.788E-03
RMM: 6 -0.324823448936E+02 -0.78525E-05 -0.30772E-05 21355 0.289E-03
change of polarisation eV/A/(eV/A) component 3 : -10.940 24.820 64.965
dielectric tensor component 3 : -0.410 0.930 3.434
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.317622150276E+02 -0.31762E+02 -0.15871E+02 24272 0.460E+00
RMM: 2 -0.344115671859E+02 -0.26494E+01 -0.10708E+00 20915 0.910E-01 0.155E+01
RMM: 3 -0.193224709230E+02 0.15089E+02 -0.27441E+01 21730 0.410E+00 0.872E+00
RMM: 4 -0.172407503574E+02 0.20817E+01 -0.41478E+00 21991 0.167E+00 0.535E+00
RMM: 5 -0.148689172326E+02 0.23718E+01 -0.12475E+00 22084 0.718E-01 0.359E+00
RMM: 6 -0.107525108940E+02 0.41164E+01 -0.46511E-01 21887 0.562E-01 0.108E+00
RMM: 7 -0.875276933517E+01 0.19997E+01 0.16571E-02 22408 0.280E-01 0.613E-01
RMM: 8 -0.803776022973E+01 0.71501E+00 0.13237E-01 22662 0.139E-01 0.342E-01
RMM: 9 -0.752699960553E+01 0.51076E+00 0.13209E-01 22901 0.966E-02 0.140E-01
RMM: 10 -0.740524862621E+01 0.12175E+00 0.15914E-01 23456 0.539E-02 0.750E-02
RMM: 11 -0.743328463478E+01 -0.28036E-01 0.17408E-01 24213 0.311E-02 0.383E-02
RMM: 12 -0.746885267777E+01 -0.35568E-01 0.21476E-01 25043 0.227E-02 0.194E-02
RMM: 13 -0.748269605584E+01 -0.13843E-01 0.25339E-01 26926 0.169E-02 0.108E-02
RMM: 14 -0.750321450548E+01 -0.20518E-01 0.16826E-01 28161 0.152E-02 0.516E-03
RMM: 15 -0.750959649628E+01 -0.63820E-02 0.11723E-01 30808 0.137E-02 0.247E-03
RMM: 16 -0.750509751581E+01 0.44990E-02 0.14686E-01 32072 0.132E-02 0.138E-03
RMM: 17 -0.750805475384E+01 -0.29572E-02 0.88772E-02 32428 0.131E-02 0.783E-04
RMM: 18 -0.750718592420E+01 0.86883E-03 0.87018E-02 32477 0.131E-02 0.380E-04
RMM: 19 -0.750483039415E+01 0.23555E-02 0.10787E-01 32661 0.131E-02 0.224E-04
RMM: 20 -0.749899036486E+01 0.58400E-02 0.16575E-01 32786 0.131E-02 0.155E-04
RMM: 21 -0.750045070671E+01 -0.14603E-02 0.14675E-01 33033 0.131E-02 0.953E-05
RMM: 22 -0.749864763618E+01 0.18031E-02 0.15574E-01 33172 0.131E-02 0.908E-05
RMM: 23 -0.749807740008E+01 0.57024E-03 0.16212E-01 33391 0.131E-02 0.674E-05
RMM: 24 -0.749159882566E+01 0.64786E-02 0.23450E-01 33570 0.131E-02 0.680E-05
RMM: 25 -0.749719705678E+01 -0.55982E-02 0.19178E-01 33715 0.131E-02 0.641E-05
change of polarisation eV/A/(eV/A) component 1 : 44.981 4.964 -6.973
dielectric tensor component 1 : 2.685 0.186 -0.261
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.311460462679E+02 -0.31146E+02 -0.15643E+02 24247 0.450E+00
RMM: 2 -0.480206327547E+02 -0.16875E+02 -0.10747E+00 20852 0.907E-01 0.293E+01
RMM: 3 -0.371638064837E+02 0.10857E+02 -0.96978E+01 21684 0.579E+00 0.457E+01
RMM: 4 -0.187921727444E+02 0.18372E+02 -0.79014E+01 21074 0.334E+00 0.597E+00
RMM: 5 -0.167121321326E+02 0.20800E+01 -0.39400E+00 21238 0.133E+00 0.258E+00
RMM: 6 -0.125762432043E+02 0.41359E+01 -0.33027E+00 22294 0.607E-01 0.129E+00
RMM: 7 -0.105763775543E+02 0.19999E+01 -0.30770E+00 22318 0.320E-01 0.716E-01
RMM: 8 -0.974826904158E+01 0.82811E+00 -0.34261E+00 22604 0.195E-01 0.288E-01
RMM: 9 -0.957802691689E+01 0.17024E+00 -0.37111E+00 23333 0.999E-02 0.160E-01
RMM: 10 -0.962393946605E+01 -0.45913E-01 -0.40039E+00 23639 0.525E-02 0.926E-02
RMM: 11 -0.968040042645E+01 -0.56461E-01 -0.41412E+00 24091 0.373E-02 0.420E-02
RMM: 12 -0.971206498455E+01 -0.31665E-01 -0.41672E+00 25055 0.282E-02 0.203E-02
RMM: 13 -0.974276137406E+01 -0.30696E-01 -0.42655E+00 26325 0.224E-02 0.105E-02
RMM: 14 -0.977250477233E+01 -0.29743E-01 -0.44910E+00 28234 0.195E-02 0.598E-03
RMM: 15 -0.976966309507E+01 0.28417E-02 -0.44580E+00 29285 0.184E-02 0.279E-03
RMM: 16 -0.975325726435E+01 0.16406E-01 -0.43113E+00 30428 0.179E-02 0.147E-03
RMM: 17 -0.975348537471E+01 -0.22811E-03 -0.43266E+00 30446 0.177E-02 0.859E-04
RMM: 18 -0.975508445597E+01 -0.15991E-02 -0.43490E+00 30611 0.177E-02 0.443E-04
RMM: 19 -0.976118986782E+01 -0.61054E-02 -0.44122E+00 30749 0.176E-02 0.274E-04
RMM: 20 -0.976212250068E+01 -0.93263E-03 -0.44184E+00 30984 0.176E-02 0.208E-04
RMM: 21 -0.975475487751E+01 0.73676E-02 -0.43434E+00 31195 0.176E-02 0.141E-04
RMM: 22 -0.975660008234E+01 -0.18452E-02 -0.43475E+00 31398 0.176E-02 0.133E-04
RMM: 23 -0.975866384236E+01 -0.20638E-02 -0.42944E+00 31598 0.176E-02 0.113E-04
RMM: 24 -0.975809162148E+01 0.57222E-03 -0.42585E+00 31759 0.176E-02 0.118E-04
RMM: 25 -0.975289821399E+01 0.51934E-02 -0.42032E+00 31952 0.176E-02 0.139E-04
RMM: 26 -0.975971364477E+01 -0.68154E-02 -0.42728E+00 32086 0.176E-02 0.165E-04
RMM: 27 -0.976813949236E+01 -0.84258E-02 -0.43689E+00 32235 0.176E-02 0.193E-04
RMM: 28 -0.976692722841E+01 0.12123E-02 -0.43667E+00 32344 0.176E-02 0.219E-04
RMM: 29 -0.976150377199E+01 0.54235E-02 -0.43141E+00 32473 0.176E-02 0.240E-04
RMM: 30 -0.976426961051E+01 -0.27658E-02 -0.43419E+00 32545 0.176E-02 0.264E-04
RMM: 31 -0.977416215159E+01 -0.98925E-02 -0.44406E+00 32622 0.176E-02 0.285E-04
RMM: 32 -0.976913118731E+01 0.50310E-02 -0.43905E+00 32675 0.176E-02 0.304E-04
RMM: 33 -0.976965413058E+01 -0.52294E-03 -0.43953E+00 32746 0.176E-02 0.321E-04
RMM: 34 -0.977792869146E+01 -0.82746E-02 -0.44773E+00 32761 0.176E-02 0.336E-04
change of polarisation eV/A/(eV/A) component 2 : 4.963 51.420 15.216
dielectric tensor component 2 : 0.186 2.926 0.570
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.279392170265E+02 -0.27939E+02 -0.13348E+02 24247 0.433E+00
RMM: 2 -0.324604905808E+02 -0.45213E+01 -0.97835E-01 20728 0.891E-01 0.166E+01
RMM: 3 -0.211522461087E+02 0.11308E+02 -0.28956E+01 21803 0.387E+00 0.182E+01
RMM: 4 -0.176313856830E+02 0.35209E+01 -0.86871E+00 21574 0.179E+00 0.623E+00
RMM: 5 -0.149664886354E+02 0.26649E+01 -0.10644E+00 21438 0.901E-01 0.233E+00
RMM: 6 -0.109075604036E+02 0.40589E+01 -0.39695E-01 22222 0.522E-01 0.104E+00
RMM: 7 -0.898262540679E+01 0.19249E+01 0.36957E-02 22462 0.242E-01 0.580E-01
RMM: 8 -0.826170962190E+01 0.72092E+00 0.11545E-01 22469 0.122E-01 0.316E-01
RMM: 9 -0.777887059499E+01 0.48284E+00 0.19995E-01 22893 0.922E-02 0.141E-01
RMM: 10 -0.765949400956E+01 0.11938E+00 0.24698E-01 23290 0.606E-02 0.706E-02
RMM: 11 -0.769932365418E+01 -0.39830E-01 0.30477E-01 23996 0.314E-02 0.396E-02
RMM: 12 -0.774156711324E+01 -0.42243E-01 0.41077E-01 24544 0.221E-02 0.192E-02
RMM: 13 -0.775192147609E+01 -0.10354E-01 0.48091E-01 26017 0.165E-02 0.100E-02
RMM: 14 -0.776002378878E+01 -0.81023E-02 0.48839E-01 27250 0.144E-02 0.517E-03
RMM: 15 -0.776928897643E+01 -0.92652E-02 0.42482E-01 29067 0.130E-02 0.260E-03
RMM: 16 -0.777502676836E+01 -0.57378E-02 0.36154E-01 29542 0.126E-02 0.133E-03
RMM: 17 -0.776546908249E+01 0.95577E-02 0.44670E-01 29780 0.124E-02 0.779E-04
RMM: 18 -0.776258868965E+01 0.28804E-02 0.46929E-01 29837 0.124E-02 0.404E-04
RMM: 19 -0.777268539093E+01 -0.10097E-01 0.37256E-01 30111 0.124E-02 0.228E-04
RMM: 20 -0.778014840780E+01 -0.74630E-02 0.29929E-01 30268 0.124E-02 0.162E-04
RMM: 21 -0.778052398487E+01 -0.37558E-03 0.29597E-01 30623 0.124E-02 0.951E-05
RMM: 22 -0.778006117843E+01 0.46281E-03 0.30167E-01 30869 0.124E-02 0.800E-05
RMM: 23 -0.777988048989E+01 0.18069E-03 0.30358E-01 31137 0.124E-02 0.621E-05
RMM: 24 -0.777810302273E+01 0.17775E-02 0.32204E-01 31331 0.124E-02 0.575E-05
RMM: 25 -0.777998182930E+01 -0.18788E-02 0.30319E-01 31558 0.124E-02 0.503E-05
RMM: 26 -0.778558263178E+01 -0.56008E-02 0.24725E-01 31695 0.124E-02 0.538E-05
change of polarisation eV/A/(eV/A) component 3 : -6.974 15.218 44.320
dielectric tensor component 3 : -0.261 0.570 2.660
Linear response DOF= 1032
Linear response progress:
Degree of freedom: 1/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.832282823987E-01 -0.83228E-01 0.21001E-02 34649 0.216E-01
RMM: 2 -0.687673652767E-01 0.14461E-01 -0.94538E-03 20883 0.611E-02 0.242E-01
RMM: 3 -0.603797769504E-01 0.83876E-02 -0.28875E-03 21207 0.269E-02 0.122E-01
RMM: 4 -0.547759997415E-01 0.56038E-02 -0.48168E-04 21324 0.123E-02 0.450E-02
RMM: 5 -0.528966891133E-01 0.18793E-02 -0.55880E-05 21189 0.467E-03 0.146E-02
RMM: 6 -0.529653460354E-01 -0.68657E-04 -0.10462E-05 21923 0.184E-03 0.119E-02
RMM: 7 -0.530840305390E-01 -0.11868E-03 -0.35486E-06 21355 0.102E-03 0.429E-03
RMM: 8 -0.533099072016E-01 -0.22588E-03 -0.61404E-07 21755 0.661E-04 0.769E-04
RMM: 9 -0.533298096597E-01 -0.19902E-04 -0.10282E-06 22987 0.167E-04 0.400E-04
RMM: 10 -0.533308548666E-01 -0.10452E-05 -0.50535E-07 23608 0.108E-04 0.199E-04
first order change of Fermi-energy -1.075848450904360E-003
force on displaced ion 1 direction 1 : -41.851 -19.411 20.623
Born effective charge ion 1 direction 1 : -0.124 0.079 0.154
Linear response progress:
Degree of freedom: 2/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.856884051670E-01 -0.85688E-01 0.94923E-03 34545 0.217E-01
RMM: 2 -0.688838607660E-01 0.16805E-01 -0.10486E-02 20899 0.635E-02 0.227E-01
RMM: 3 -0.613364013236E-01 0.75475E-02 -0.22654E-03 20989 0.248E-02 0.116E-01
RMM: 4 -0.557311048344E-01 0.56053E-02 -0.57130E-04 21366 0.129E-02 0.384E-02
RMM: 5 -0.544871140730E-01 0.12440E-02 -0.38207E-05 21361 0.404E-03 0.168E-02
RMM: 6 -0.545339939799E-01 -0.46880E-04 -0.11650E-05 21958 0.177E-03 0.110E-02
RMM: 7 -0.546932734830E-01 -0.15928E-03 -0.29687E-06 21273 0.109E-03 0.273E-03
RMM: 8 -0.548266685096E-01 -0.13340E-03 -0.94133E-07 21932 0.466E-04 0.973E-04
RMM: 9 -0.548768185397E-01 -0.50150E-04 0.19823E-07 22850 0.205E-04 0.383E-04
RMM: 10 -0.548775914012E-01 -0.77286E-06 0.81874E-08 23912 0.114E-04 0.218E-04
first order change of Fermi-energy 6.007248961570344E-003
force on displaced ion 1 direction 2 : -19.411 -41.913 -7.293
Born effective charge ion 1 direction 2 : -0.015 -0.213 -0.351
Linear response progress:
Degree of freedom: 3/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.991942083407E-01 -0.99194E-01 0.34428E-02 35648 0.238E-01
RMM: 2 -0.773630273169E-01 0.21831E-01 -0.13023E-02 20897 0.727E-02 0.261E-01
RMM: 3 -0.676447189763E-01 0.97183E-02 -0.37371E-03 21069 0.307E-02 0.130E-01
RMM: 4 -0.619431898060E-01 0.57015E-02 -0.54954E-04 21417 0.134E-02 0.536E-02
RMM: 5 -0.593899639166E-01 0.25532E-02 -0.10102E-04 21301 0.565E-03 0.195E-02
RMM: 6 -0.591976232702E-01 0.19234E-03 -0.40906E-05 21911 0.239E-03 0.168E-02
RMM: 7 -0.592285874743E-01 -0.30964E-04 -0.38721E-05 21174 0.138E-03 0.447E-03
RMM: 8 -0.593915285857E-01 -0.16294E-03 -0.44999E-05 21615 0.723E-04 0.117E-03
RMM: 9 -0.594496668091E-01 -0.58138E-04 -0.71975E-05 22849 0.252E-04 0.448E-04
RMM: 10 -0.594563182170E-01 -0.66514E-05 -0.11307E-04 23640 0.144E-04 0.241E-04
RMM: 11 -0.594617783207E-01 -0.54601E-05 -0.15730E-04 24158 0.120E-04 0.135E-04
RMM: 12 -0.594633116872E-01 -0.15334E-05 -0.18362E-04 24882 0.114E-04 0.738E-05
RMM: 13 -0.594634099539E-01 -0.98267E-07 -0.19878E-04 25625 0.992E-05 0.407E-05
RMM: 14 -0.594623919324E-01 0.10180E-05 -0.18665E-04 25670 0.933E-05 0.179E-05
RMM: 15 -0.594627091932E-01 -0.31726E-06 -0.17737E-04 25179 0.906E-05 0.104E-05
first order change of Fermi-energy 1.350188511872741E-003
force on displaced ion 1 direction 3 : 20.624 -7.293 -57.971
Born effective charge ion 1 direction 3 : 0.058 -0.361 -0.543
Linear response progress:
Degree of freedom: 4/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.796778031096E-01 -0.79678E-01 0.26776E-03 33878 0.210E-01
RMM: 2 -0.658333453809E-01 0.13844E-01 -0.90840E-03 20881 0.585E-02 0.224E-01
RMM: 3 -0.584112724105E-01 0.74221E-02 -0.21086E-03 21132 0.237E-02 0.114E-01
RMM: 4 -0.528450896017E-01 0.55662E-02 -0.54782E-04 21366 0.126E-02 0.363E-02
RMM: 5 -0.517891822729E-01 0.10559E-02 -0.35540E-05 21331 0.381E-03 0.155E-02
RMM: 6 -0.518823481187E-01 -0.93166E-04 -0.10175E-05 21943 0.167E-03 0.105E-02
RMM: 7 -0.520799383131E-01 -0.19759E-03 -0.23875E-06 21282 0.104E-03 0.276E-03
RMM: 8 -0.522257391683E-01 -0.14580E-03 -0.71539E-07 21926 0.450E-04 0.863E-04
RMM: 9 -0.522690824584E-01 -0.43343E-04 -0.34891E-07 22728 0.168E-04 0.351E-04
RMM: 10 -0.522699548842E-01 -0.87243E-06 -0.48918E-07 23581 0.101E-04 0.165E-04
first order change of Fermi-energy -7.271842110173621E-003
force on displaced ion 2 direction 1 : -36.023 -21.293 8.417
Born effective charge ion 2 direction 1 : -0.157 -0.017 0.237
Linear response progress:
Degree of freedom: 5/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.905115383700E-01 -0.90512E-01 0.26120E-02 35014 0.226E-01
RMM: 2 -0.726716319587E-01 0.17840E-01 -0.10713E-02 20833 0.656E-02 0.252E-01
RMM: 3 -0.635325789153E-01 0.91391E-02 -0.35477E-03 21093 0.294E-02 0.127E-01
RMM: 4 -0.578801815865E-01 0.56524E-02 -0.50549E-04 21289 0.128E-02 0.517E-02
RMM: 5 -0.556308535100E-01 0.22493E-02 -0.10354E-04 21204 0.613E-03 0.338E-02
RMM: 6 -0.554530845860E-01 0.17777E-03 -0.33044E-05 21172 0.293E-03 0.128E-02
RMM: 7 -0.555678361198E-01 -0.11475E-03 -0.35005E-06 21231 0.137E-03 0.411E-03
RMM: 8 -0.557924420836E-01 -0.22461E-03 -0.10063E-06 21864 0.670E-04 0.804E-04
RMM: 9 -0.558087390622E-01 -0.16297E-04 -0.30628E-07 22923 0.169E-04 0.412E-04
RMM: 10 -0.558094372488E-01 -0.69819E-06 -0.42269E-07 23129 0.112E-04 0.139E-04
first order change of Fermi-energy 1.328501383940361E-003
force on displaced ion 2 direction 2 : -21.293 -49.563 -17.445
Born effective charge ion 2 direction 2 : 0.095 -0.138 -0.199
Linear response progress:
Degree of freedom: 6/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.990747486544E-01 -0.99075E-01 0.27899E-02 35620 0.238E-01
RMM: 2 -0.768026476692E-01 0.22272E-01 -0.13295E-02 20990 0.730E-02 0.257E-01
RMM: 3 -0.673458918698E-01 0.94568E-02 -0.35730E-03 21121 0.303E-02 0.127E-01
RMM: 4 -0.618076873950E-01 0.55382E-02 -0.55760E-04 21522 0.132E-02 0.522E-02
RMM: 5 -0.594129650638E-01 0.23947E-02 -0.85731E-05 21313 0.557E-03 0.204E-02
RMM: 6 -0.592330188467E-01 0.17995E-03 -0.23114E-05 21799 0.244E-03 0.170E-02
RMM: 7 -0.592607672120E-01 -0.27748E-04 -0.93452E-06 21158 0.143E-03 0.428E-03
RMM: 8 -0.594095760165E-01 -0.14881E-03 -0.41176E-06 21700 0.686E-04 0.128E-03
RMM: 9 -0.594782618140E-01 -0.68686E-04 -0.55540E-06 22832 0.272E-04 0.455E-04
RMM: 10 -0.594818295354E-01 -0.35677E-05 -0.83122E-06 23706 0.142E-04 0.257E-04
first order change of Fermi-energy 7.386742666565249E-003
force on displaced ion 2 direction 3 : 8.417 -17.444 -56.215
Born effective charge ion 2 direction 3 : 0.334 -0.122 -0.723
Linear response progress:
Degree of freedom: 7/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.773066351427E-01 -0.77307E-01 0.81077E-03 32751 0.193E-01
RMM: 2 -0.636562420684E-01 0.13650E-01 -0.83970E-03 21028 0.507E-02 0.235E-01
RMM: 3 -0.574191988123E-01 0.62370E-02 -0.18994E-03 21505 0.214E-02 0.123E-01
RMM: 4 -0.518545809879E-01 0.55646E-02 -0.57990E-04 21349 0.120E-02 0.371E-02
RMM: 5 -0.509876054927E-01 0.86698E-03 -0.49736E-05 21671 0.422E-03 0.314E-02
RMM: 6 -0.509923052189E-01 -0.46997E-05 -0.21623E-05 20946 0.240E-03 0.824E-03
first order change of Fermi-energy 2.358865770601959E-004
force on displaced ion 3 direction 1 : -44.038 -26.084 12.768
Born effective charge ion 3 direction 1 : 0.221 0.279 0.058
Linear response progress:
Degree of freedom: 8/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.800945296063E-01 -0.80095E-01 0.62931E-03 33569 0.197E-01
RMM: 2 -0.649475265890E-01 0.15147E-01 -0.85497E-03 21021 0.526E-02 0.236E-01
RMM: 3 -0.583799923608E-01 0.65675E-02 -0.21700E-03 21393 0.226E-02 0.123E-01
RMM: 4 -0.528453988935E-01 0.55346E-02 -0.60201E-04 21245 0.120E-02 0.371E-02
RMM: 5 -0.517529119012E-01 0.10925E-02 -0.25193E-05 21538 0.313E-03 0.933E-03
RMM: 6 -0.520011087381E-01 -0.24820E-03 -0.47231E-06 22148 0.118E-03 0.526E-03
RMM: 7 -0.521256178882E-01 -0.12451E-03 -0.22390E-06 21902 0.633E-04 0.376E-03
RMM: 8 -0.522222387001E-01 -0.96621E-04 -0.37535E-06 21681 0.423E-04 0.102E-03
RMM: 9 -0.522688053363E-01 -0.46567E-04 -0.56261E-06 22482 0.220E-04 0.383E-04
RMM: 10 -0.522660452394E-01 0.27601E-05 -0.54187E-06 23568 0.122E-04 0.182E-04
first order change of Fermi-energy 7.666146717572042E-003
force on displaced ion 3 direction 2 : -25.823 -46.603 -10.619
Born effective charge ion 3 direction 2 : 0.080 0.038 0.104
Linear response progress:
Degree of freedom: 9/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.912330246567E-01 -0.91233E-01 0.82279E-02 34357 0.228E-01
RMM: 2 -0.748488767238E-01 0.16384E-01 -0.10301E-02 20620 0.628E-02 0.266E-01
RMM: 3 -0.646910717065E-01 0.10158E-01 -0.44583E-03 21111 0.323E-02 0.131E-01
RMM: 4 -0.589481935663E-01 0.57429E-02 -0.52311E-04 21280 0.127E-02 0.542E-02
RMM: 5 -0.562563515270E-01 0.26918E-02 -0.83813E-05 21105 0.567E-03 0.195E-02
RMM: 6 -0.562200850842E-01 0.36266E-04 -0.14465E-05 21539 0.211E-03 0.123E-02
RMM: 7 -0.563265335236E-01 -0.10645E-03 -0.46109E-06 20984 0.113E-03 0.405E-03
RMM: 8 -0.565187894224E-01 -0.19226E-03 -0.39974E-06 21420 0.614E-04 0.893E-04
RMM: 9 -0.565568425038E-01 -0.38053E-04 -0.10473E-05 22410 0.167E-04 0.417E-04
RMM: 10 -0.565571258305E-01 -0.28333E-06 -0.92195E-06 22313 0.934E-05 0.212E-04
first order change of Fermi-energy -9.810383515579391E-003
force on displaced ion 3 direction 3 : 12.680 -10.619 -52.961
Born effective charge ion 3 direction 3 : -0.121 0.084 0.072
Linear response progress:
Degree of freedom: 10/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.767016192527E-01 -0.76702E-01 0.12123E-02 33082 0.193E-01
RMM: 2 -0.634993903298E-01 0.13202E-01 -0.81310E-03 21033 0.500E-02 0.230E-01
RMM: 3 -0.569738314350E-01 0.65256E-02 -0.18762E-03 21313 0.211E-02 0.120E-01
RMM: 4 -0.512535974018E-01 0.57202E-02 -0.63007E-04 21274 0.120E-02 0.338E-02
RMM: 5 -0.504606956873E-01 0.79290E-03 -0.34951E-05 21575 0.350E-03 0.197E-02
RMM: 6 -0.505465746673E-01 -0.85879E-04 -0.12266E-05 21525 0.176E-03 0.927E-03
RMM: 7 -0.508325607183E-01 -0.28599E-03 0.35735E-06 21419 0.106E-03 0.219E-03
RMM: 8 -0.509631695479E-01 -0.13061E-03 0.66543E-06 22180 0.416E-04 0.902E-04
RMM: 9 -0.509906278936E-01 -0.27458E-04 0.68007E-06 22690 0.195E-04 0.453E-04
RMM: 10 -0.509850842129E-01 0.55437E-05 0.30153E-06 23064 0.138E-04 0.241E-04
first order change of Fermi-energy 5.960298001139730E-003
force on displaced ion 4 direction 1 : -43.378 -25.313 13.950
Born effective charge ion 4 direction 1 : 0.100 0.097 -0.057
Linear response progress:
Degree of freedom: 11/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.823796320719E-01 -0.82380E-01 0.11899E-02 33355 0.199E-01
RMM: 2 -0.665626447858E-01 0.15817E-01 -0.87802E-03 21046 0.526E-02 0.237E-01
RMM: 3 -0.594645439991E-01 0.70981E-02 -0.22590E-03 21318 0.229E-02 0.123E-01
RMM: 4 -0.536454804709E-01 0.58191E-02 -0.64627E-04 21316 0.121E-02 0.374E-02
RMM: 5 -0.524265587585E-01 0.12189E-02 -0.36940E-05 21518 0.329E-03 0.106E-02
RMM: 6 -0.526030329269E-01 -0.17647E-03 -0.72109E-06 22091 0.143E-03 0.102E-02
RMM: 7 -0.527296912641E-01 -0.12666E-03 -0.51938E-07 21427 0.883E-04 0.291E-03
RMM: 8 -0.528571455025E-01 -0.12745E-03 0.12482E-05 21901 0.486E-04 0.974E-04
RMM: 9 -0.528996823612E-01 -0.42537E-04 0.24247E-05 22874 0.219E-04 0.453E-04
RMM: 10 -0.528891680124E-01 0.10514E-04 0.18502E-05 23279 0.153E-04 0.218E-04
RMM: 11 -0.528867794968E-01 0.23885E-05 0.17334E-05 23797 0.118E-04 0.132E-04
first order change of Fermi-energy 5.000361921925212E-003
force on displaced ion 4 direction 2 : -25.312 -48.117 -10.657
Born effective charge ion 4 direction 2 : 0.104 0.043 -0.009
Linear response progress:
Degree of freedom: 12/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.914525030689E-01 -0.91453E-01 0.83836E-02 34419 0.225E-01
RMM: 2 -0.751679351449E-01 0.16285E-01 -0.10146E-02 20679 0.618E-02 0.265E-01
RMM: 3 -0.649647943330E-01 0.10203E-01 -0.41832E-03 21030 0.315E-02 0.131E-01
RMM: 4 -0.589374566002E-01 0.60273E-02 -0.55775E-04 21244 0.130E-02 0.524E-02
RMM: 5 -0.563219434849E-01 0.26155E-02 -0.76721E-05 21014 0.533E-03 0.163E-02
RMM: 6 -0.563121920963E-01 0.97514E-05 -0.12139E-05 21821 0.193E-03 0.120E-02
first order change of Fermi-energy -1.598474364016833E-002
force on displaced ion 4 direction 3 : 14.112 -10.773 -52.372
Born effective charge ion 4 direction 3 : -0.074 -0.287 -0.075
Linear response progress:
Degree of freedom: 13/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.811797112235E-01 -0.81180E-01 0.44469E-03 34025 0.212E-01
RMM: 2 -0.664967286474E-01 0.14683E-01 -0.93366E-03 20926 0.598E-02 0.227E-01
RMM: 3 -0.590613280727E-01 0.74354E-02 -0.22450E-03 21229 0.243E-02 0.116E-01
RMM: 4 -0.535899102503E-01 0.54714E-02 -0.53453E-04 21476 0.125E-02 0.388E-02
RMM: 5 -0.524015560667E-01 0.11884E-02 -0.49834E-05 21392 0.438E-03 0.240E-02
RMM: 6 -0.524247775321E-01 -0.23221E-04 -0.16730E-05 21146 0.206E-03 0.920E-03
RMM: 7 -0.526599272162E-01 -0.23515E-03 -0.40550E-06 21197 0.112E-03 0.270E-03
RMM: 8 -0.528046805804E-01 -0.14475E-03 -0.18055E-06 22097 0.426E-04 0.880E-04
RMM: 9 -0.528465391161E-01 -0.41859E-04 -0.17327E-06 22555 0.176E-04 0.361E-04
RMM: 10 -0.528504578187E-01 -0.39187E-05 -0.22032E-06 23575 0.105E-04 0.193E-04
first order change of Fermi-energy -8.377455710295578E-003
force on displaced ion 5 direction 1 : -37.761 -21.575 8.538
Born effective charge ion 5 direction 1 : -0.135 -0.059 0.123
Linear response progress:
Degree of freedom: 14/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.903127862552E-01 -0.90313E-01 0.25709E-02 35046 0.224E-01
RMM: 2 -0.726324247683E-01 0.17680E-01 -0.10575E-02 20862 0.650E-02 0.256E-01
RMM: 3 -0.633215659849E-01 0.93109E-02 -0.35686E-03 21251 0.295E-02 0.128E-01
RMM: 4 -0.575426810658E-01 0.57789E-02 -0.49638E-04 21288 0.127E-02 0.505E-02
RMM: 5 -0.551743957845E-01 0.23683E-02 -0.73688E-05 21194 0.510E-03 0.134E-02
RMM: 6 -0.551800825274E-01 -0.56867E-05 -0.77100E-06 21891 0.169E-03 0.932E-03
first order change of Fermi-energy 5.492144141139299E-004
force on displaced ion 5 direction 2 : -21.828 -48.124 -18.214
Born effective charge ion 5 direction 2 : 0.105 -0.367 -0.237
Linear response progress:
Degree of freedom: 15/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.978508272378E-01 -0.97851E-01 0.27319E-02 35382 0.233E-01
RMM: 2 -0.760905940772E-01 0.21760E-01 -0.13000E-02 20848 0.713E-02 0.252E-01
RMM: 3 -0.670988724102E-01 0.89917E-02 -0.32997E-03 21223 0.292E-02 0.126E-01
RMM: 4 -0.615309177592E-01 0.55680E-02 -0.57260E-04 21454 0.133E-02 0.504E-02
RMM: 5 -0.592415626179E-01 0.22894E-02 -0.97633E-05 21348 0.506E-03 0.147E-02
RMM: 6 -0.590893516497E-01 0.15221E-03 -0.48187E-05 21916 0.177E-03 0.942E-03
RMM: 7 -0.591557893230E-01 -0.66438E-04 -0.52884E-05 21507 0.931E-04 0.532E-03
RMM: 8 -0.592859597981E-01 -0.13017E-03 -0.63425E-05 21552 0.625E-04 0.122E-03
RMM: 9 -0.593549267647E-01 -0.68967E-04 -0.74141E-05 22718 0.265E-04 0.420E-04
RMM: 10 -0.593581704590E-01 -0.32437E-05 -0.86717E-05 23821 0.128E-04 0.242E-04
first order change of Fermi-energy 9.721609912966001E-003
force on displaced ion 5 direction 3 : 8.538 -18.090 -55.517
Born effective charge ion 5 direction 3 : 0.354 -0.112 -0.562
Linear response progress:
Degree of freedom: 16/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.840135884196E-01 -0.84014E-01 0.16077E-02 34580 0.218E-01
RMM: 2 -0.687825987849E-01 0.15231E-01 -0.93926E-03 20889 0.616E-02 0.246E-01
RMM: 3 -0.603385196510E-01 0.84441E-02 -0.31238E-03 21520 0.277E-02 0.123E-01
RMM: 4 -0.549888715215E-01 0.53496E-02 -0.45317E-04 21490 0.122E-02 0.476E-02
RMM: 5 -0.530446505934E-01 0.19442E-02 -0.66780E-05 21525 0.521E-03 0.223E-02
RMM: 6 -0.530347875513E-01 0.98630E-05 -0.14571E-05 21267 0.226E-03 0.129E-02
first order change of Fermi-energy -9.086971802485522E-003
force on displaced ion 6 direction 1 : -41.810 -20.557 19.629
Born effective charge ion 6 direction 1 : -0.050 -0.353 0.022
Linear response progress:
Degree of freedom: 17/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.835964657762E-01 -0.83596E-01 0.68101E-03 34223 0.216E-01
RMM: 2 -0.675492373189E-01 0.16047E-01 -0.10052E-02 20899 0.620E-02 0.226E-01
RMM: 3 -0.602188065601E-01 0.73304E-02 -0.22267E-03 21310 0.244E-02 0.116E-01
RMM: 4 -0.547717025428E-01 0.54471E-02 -0.55604E-04 21542 0.127E-02 0.388E-02
RMM: 5 -0.536110418917E-01 0.11607E-02 -0.45299E-05 21553 0.433E-03 0.230E-02
RMM: 6 -0.536213252200E-01 -0.10283E-04 -0.15118E-05 21095 0.204E-03 0.960E-03
RMM: 7 -0.538106196499E-01 -0.18929E-03 -0.27317E-06 21074 0.111E-03 0.278E-03
RMM: 8 -0.539543514136E-01 -0.14373E-03 -0.10125E-06 22267 0.435E-04 0.948E-04
RMM: 9 -0.540046520613E-01 -0.50301E-04 0.16975E-06 22484 0.185E-04 0.388E-04
RMM: 10 -0.540076460847E-01 -0.29940E-05 -0.55755E-08 23936 0.988E-05 0.219E-04
first order change of Fermi-energy 1.681844154854950E-003
force on displaced ion 6 direction 2 : -20.282 -40.719 -7.280
Born effective charge ion 6 direction 2 : -0.077 -0.165 -0.245
Linear response progress:
Degree of freedom: 18/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.101097470714E+00 -0.10110E+00 0.24012E-02 35281 0.238E-01
RMM: 2 -0.764901760460E-01 0.24607E-01 -0.13310E-02 20845 0.726E-02 0.263E-01
RMM: 3 -0.673971212689E-01 0.90931E-02 -0.40780E-03 21407 0.315E-02 0.131E-01
RMM: 4 -0.620041656867E-01 0.53930E-02 -0.57932E-04 21474 0.133E-02 0.558E-02
RMM: 5 -0.593410970160E-01 0.26631E-02 -0.12238E-04 21462 0.596E-03 0.228E-02
RMM: 6 -0.591055420196E-01 0.23555E-03 -0.29227E-05 21447 0.264E-03 0.183E-02
RMM: 7 -0.591203543898E-01 -0.14812E-04 -0.30419E-06 21095 0.152E-03 0.437E-03
RMM: 8 -0.592833334348E-01 -0.16298E-03 0.33788E-05 21500 0.735E-04 0.118E-03
RMM: 9 -0.593348655425E-01 -0.51532E-04 0.46235E-05 22824 0.249E-04 0.458E-04
RMM: 10 -0.593399927418E-01 -0.51272E-05 0.45465E-05 23888 0.134E-04 0.261E-04
first order change of Fermi-energy 6.376465073654192E-003
force on displaced ion 6 direction 3 : 19.465 -7.279 -58.190
Born effective charge ion 6 direction 3 : 0.130 -0.343 -0.462
Linear response progress:
Degree of freedom: 19/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.697430154534E-01 -0.69743E-01 0.14251E-01 35243 0.265E-01
RMM: 2 -0.557768997184E-01 0.13966E-01 -0.98807E-03 21028 0.660E-02 0.239E-01
RMM: 3 -0.541457404869E-01 0.16312E-02 -0.88137E-04 21022 0.188E-02 0.134E-01
RMM: 4 -0.513633671587E-01 0.27824E-02 -0.45350E-04 21394 0.133E-02 0.320E-02
RMM: 5 -0.512027280546E-01 0.16064E-03 -0.48064E-05 22162 0.419E-03 0.162E-02
RMM: 6 -0.514766094558E-01 -0.27388E-03 -0.18743E-05 22191 0.209E-03 0.148E-02
RMM: 7 -0.517047777137E-01 -0.22817E-03 -0.79531E-06 21946 0.148E-03 0.444E-03
RMM: 8 -0.518442919556E-01 -0.13951E-03 -0.49066E-06 22582 0.921E-04 0.170E-03
RMM: 9 -0.518468644316E-01 -0.25725E-05 0.86118E-06 23213 0.513E-04 0.934E-04
first order change of Fermi-energy 1.473375337557314E-003
force on displaced ion 7 direction 1 : -41.677 -29.067 2.255
Born effective charge ion 7 direction 1 : 1.510 0.395 -1.063
Linear response progress:
Degree of freedom: 20/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107575430021E+00 -0.10758E+00 0.52149E-02 36018 0.295E-01
RMM: 2 -0.698560885201E-01 0.37719E-01 -0.14490E-02 20786 0.737E-02 0.309E-01
RMM: 3 -0.663765985444E-01 0.34795E-02 -0.17852E-03 20864 0.257E-02 0.168E-01
RMM: 4 -0.614556357885E-01 0.49210E-02 -0.70395E-04 21408 0.145E-02 0.549E-02
RMM: 5 -0.600798611576E-01 0.13758E-02 -0.19840E-04 21874 0.728E-03 0.290E-02
RMM: 6 -0.601110305824E-01 -0.31169E-04 -0.84964E-05 21960 0.297E-03 0.176E-02
RMM: 7 -0.603551911638E-01 -0.24416E-03 -0.50144E-05 21840 0.194E-03 0.618E-03
RMM: 8 -0.605153996767E-01 -0.16021E-03 -0.81637E-05 22598 0.139E-03 0.225E-03
RMM: 9 -0.604651767493E-01 0.50223E-04 -0.60958E-05 23058 0.649E-04 0.117E-03
RMM: 10 -0.604311836557E-01 0.33993E-04 -0.63557E-05 23312 0.434E-04 0.662E-04
RMM: 11 -0.604165404316E-01 0.14643E-04 -0.77101E-05 24136 0.299E-04 0.347E-04
RMM: 12 -0.604108885654E-01 0.56519E-05 -0.63275E-05 25108 0.217E-04 0.161E-04
first order change of Fermi-energy -7.613668992050848E-002
force on displaced ion 7 direction 2 : -29.079 -70.693 -16.641
Born effective charge ion 7 direction 2 : 0.922 1.226 -0.015
Linear response progress:
Degree of freedom: 21/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.797717568934E-01 -0.79772E-01 0.76124E-02 34944 0.250E-01
RMM: 2 -0.599960705501E-01 0.19776E-01 -0.12492E-02 21157 0.706E-02 0.211E-01
RMM: 3 -0.587030868980E-01 0.12930E-02 -0.14684E-03 21247 0.217E-02 0.119E-01
RMM: 4 -0.575736665974E-01 0.11294E-02 -0.25454E-04 21530 0.102E-02 0.529E-02
RMM: 5 -0.567655149381E-01 0.80815E-03 -0.71704E-05 21488 0.555E-03 0.204E-02
RMM: 6 -0.568195097259E-01 -0.53995E-04 -0.21333E-05 22253 0.251E-03 0.173E-02
RMM: 7 -0.569224551082E-01 -0.10295E-03 -0.45937E-06 21727 0.149E-03 0.451E-03
RMM: 8 -0.570981945625E-01 -0.17574E-03 0.26450E-06 22496 0.877E-04 0.167E-03
RMM: 9 -0.571376924610E-01 -0.39498E-04 0.64061E-06 23201 0.460E-04 0.901E-04
RMM: 10 -0.571198387586E-01 0.17854E-04 0.14223E-05 23627 0.285E-04 0.532E-04
RMM: 11 -0.570955553924E-01 0.24283E-04 0.16563E-05 23968 0.256E-04 0.253E-04
RMM: 12 -0.570911892500E-01 0.43661E-05 0.20077E-05 25589 0.153E-04 0.160E-04
first order change of Fermi-energy 2.648813665841465E-002
force on displaced ion 7 direction 3 : 2.264 -16.639 -40.732
Born effective charge ion 7 direction 3 : -0.476 0.336 1.730
Linear response progress:
Degree of freedom: 22/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.801348455212E-01 -0.80135E-01 0.46042E-02 35694 0.257E-01
RMM: 2 -0.578427331294E-01 0.22292E-01 -0.10283E-02 21047 0.618E-02 0.261E-01
RMM: 3 -0.556630939306E-01 0.21796E-02 -0.10781E-03 20883 0.200E-02 0.145E-01
RMM: 4 -0.524093702694E-01 0.32537E-02 -0.43691E-04 21427 0.126E-02 0.388E-02
RMM: 5 -0.519142794177E-01 0.49509E-03 -0.65502E-05 22017 0.484E-03 0.145E-02
RMM: 6 -0.522934490252E-01 -0.37917E-03 -0.29789E-05 22123 0.197E-03 0.147E-02
RMM: 7 -0.525117641663E-01 -0.21832E-03 -0.30952E-05 21965 0.133E-03 0.507E-03
RMM: 8 -0.527343129075E-01 -0.22255E-03 -0.33097E-05 22334 0.100E-03 0.171E-03
RMM: 9 -0.527159406505E-01 0.18372E-04 -0.55660E-05 23049 0.464E-04 0.910E-04
RMM: 10 -0.526928044579E-01 0.23136E-04 -0.66140E-05 23425 0.331E-04 0.493E-04
RMM: 11 -0.526784345643E-01 0.14370E-04 -0.73312E-05 24100 0.233E-04 0.278E-04
RMM: 12 -0.526759425130E-01 0.24921E-05 -0.77987E-05 24825 0.163E-04 0.142E-04
first order change of Fermi-energy 4.664587885508942E-002
force on displaced ion 8 direction 1 : -49.602 -26.906 24.737
Born effective charge ion 8 direction 1 : 0.705 0.813 -0.105
Linear response progress:
Degree of freedom: 23/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.879193833987E-01 -0.87919E-01 0.14378E-01 35971 0.281E-01
RMM: 2 -0.637302236688E-01 0.24189E-01 -0.12996E-02 20973 0.728E-02 0.266E-01
RMM: 3 -0.611308319992E-01 0.25994E-02 -0.12823E-03 20691 0.212E-02 0.148E-01
RMM: 4 -0.575727886232E-01 0.35580E-02 -0.54125E-04 21364 0.147E-02 0.406E-02
RMM: 5 -0.569210331463E-01 0.65176E-03 -0.87754E-05 22021 0.554E-03 0.281E-02
RMM: 6 -0.570113670069E-01 -0.90334E-04 -0.45150E-05 21861 0.268E-03 0.146E-02
RMM: 7 -0.572741039854E-01 -0.26274E-03 -0.26709E-05 21934 0.183E-03 0.501E-03
RMM: 8 -0.573935061526E-01 -0.11940E-03 -0.79097E-05 22621 0.102E-03 0.194E-03
RMM: 9 -0.573879736915E-01 0.55325E-05 -0.70518E-05 23080 0.613E-04 0.972E-04
first order change of Fermi-energy -1.810938039696897E-002
force on displaced ion 8 direction 2 : -26.897 -51.636 9.434
Born effective charge ion 8 direction 2 : 0.330 1.693 0.625
Linear response progress:
Degree of freedom: 24/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.927935271899E-01 -0.92794E-01 0.46655E-02 36443 0.257E-01
RMM: 2 -0.656006161977E-01 0.27193E-01 -0.12920E-02 20928 0.717E-02 0.242E-01
RMM: 3 -0.635673640700E-01 0.20333E-02 -0.18105E-03 20572 0.243E-02 0.133E-01
RMM: 4 -0.617552032953E-01 0.18122E-02 -0.27804E-04 21351 0.106E-02 0.601E-02
RMM: 5 -0.604560430846E-01 0.12992E-02 -0.46417E-05 21424 0.652E-03 0.201E-02
RMM: 6 -0.604619953308E-01 -0.59522E-05 0.49266E-05 22302 0.261E-03 0.188E-02
first order change of Fermi-energy 7.814127589419462E-002
force on displaced ion 8 direction 3 : 24.775 9.252 -51.708
Born effective charge ion 8 direction 3 : -0.586 0.841 2.187
Linear response progress:
Degree of freedom: 25/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.738188538569E-01 -0.73819E-01 0.12109E-01 35115 0.265E-01
RMM: 2 -0.569232026957E-01 0.16896E-01 -0.10155E-02 21110 0.661E-02 0.247E-01
RMM: 3 -0.551597333389E-01 0.17635E-02 -0.98490E-04 21328 0.196E-02 0.138E-01
RMM: 4 -0.522991770143E-01 0.28606E-02 -0.48269E-04 21470 0.140E-02 0.384E-02
RMM: 5 -0.520210783829E-01 0.27810E-03 -0.69634E-05 22103 0.517E-03 0.298E-02
RMM: 6 -0.521582507226E-01 -0.13717E-03 -0.30785E-05 21321 0.272E-03 0.127E-02
RMM: 7 -0.524927236703E-01 -0.33447E-03 -0.10944E-05 21740 0.168E-03 0.429E-03
RMM: 8 -0.526332884804E-01 -0.14056E-03 -0.33432E-06 22802 0.816E-04 0.170E-03
RMM: 9 -0.526472366449E-01 -0.13948E-04 -0.29650E-05 23207 0.444E-04 0.908E-04
RMM: 10 -0.526294630021E-01 0.17774E-04 -0.32773E-05 24050 0.243E-04 0.512E-04
RMM: 11 -0.526037058957E-01 0.25757E-04 -0.17999E-05 24090 0.235E-04 0.246E-04
RMM: 12 -0.526004386098E-01 0.32673E-05 -0.20092E-05 25453 0.157E-04 0.129E-04
first order change of Fermi-energy 8.098052337819350E-002
force on displaced ion 9 direction 1 : -43.321 -30.751 -0.352
Born effective charge ion 9 direction 1 : 1.444 0.530 -0.723
Linear response progress:
Degree of freedom: 26/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104809882144E+00 -0.10481E+00 0.30434E-02 35902 0.289E-01
RMM: 2 -0.678052721443E-01 0.37005E-01 -0.13837E-02 20813 0.717E-02 0.302E-01
RMM: 3 -0.646205775311E-01 0.31847E-02 -0.17530E-03 20723 0.260E-02 0.164E-01
RMM: 4 -0.602073076930E-01 0.44133E-02 -0.59293E-04 21182 0.146E-02 0.529E-02
RMM: 5 -0.588812392250E-01 0.13261E-02 -0.10843E-04 21847 0.692E-03 0.214E-02
RMM: 6 -0.590101423863E-01 -0.12890E-03 -0.81063E-06 22106 0.261E-03 0.188E-02
RMM: 7 -0.592219427609E-01 -0.21180E-03 0.17883E-05 21628 0.178E-03 0.579E-03
RMM: 8 -0.593946631462E-01 -0.17272E-03 -0.71005E-05 22527 0.120E-03 0.189E-03
RMM: 9 -0.593651540254E-01 0.29509E-04 0.11614E-05 23313 0.483E-04 0.954E-04
RMM: 10 -0.593399741998E-01 0.25180E-04 0.17342E-05 23686 0.316E-04 0.464E-04
RMM: 11 -0.593278286697E-01 0.12146E-04 0.17490E-05 24630 0.217E-04 0.252E-04
RMM: 12 -0.593228673140E-01 0.49614E-05 0.25019E-05 25872 0.166E-04 0.137E-04
first order change of Fermi-energy -5.761923577063399E-003
force on displaced ion 9 direction 2 : -30.749 -66.986 -18.048
Born effective charge ion 9 direction 2 : 0.615 1.584 0.224
Linear response progress:
Degree of freedom: 27/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.820440085120E-01 -0.82044E-01 0.70428E-02 35260 0.251E-01
RMM: 2 -0.609201412801E-01 0.21124E-01 -0.13137E-02 21148 0.720E-02 0.212E-01
RMM: 3 -0.597230888992E-01 0.11971E-02 -0.15346E-03 21222 0.225E-02 0.119E-01
RMM: 4 -0.586835943860E-01 0.10395E-02 -0.26288E-04 21629 0.103E-02 0.541E-02
RMM: 5 -0.578473933162E-01 0.83620E-03 -0.86512E-05 21541 0.551E-03 0.170E-02
RMM: 6 -0.579096660533E-01 -0.62273E-04 -0.35694E-05 22212 0.232E-03 0.162E-02
RMM: 7 -0.579865097115E-01 -0.76844E-04 -0.27794E-05 21564 0.132E-03 0.457E-03
RMM: 8 -0.581520123600E-01 -0.16550E-03 -0.26002E-05 22357 0.846E-04 0.167E-03
RMM: 9 -0.581933695260E-01 -0.41357E-04 -0.32428E-05 23087 0.439E-04 0.899E-04
RMM: 10 -0.581774360574E-01 0.15933E-04 -0.39308E-05 23352 0.267E-04 0.532E-04
RMM: 11 -0.581548833727E-01 0.22553E-04 -0.41030E-05 23712 0.237E-04 0.259E-04
RMM: 12 -0.581507457765E-01 0.41376E-05 -0.43057E-05 24898 0.134E-04 0.161E-04
first order change of Fermi-energy -8.620971163759150E-002
force on displaced ion 9 direction 3 : -0.349 -18.047 -42.464
Born effective charge ion 9 direction 3 : -0.499 0.342 1.554
Linear response progress:
Degree of freedom: 28/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.933108967994E-01 -0.93311E-01 0.41470E-02 35582 0.276E-01
RMM: 2 -0.630976810998E-01 0.30213E-01 -0.12192E-02 20981 0.680E-02 0.281E-01
RMM: 3 -0.603074000136E-01 0.27903E-02 -0.14292E-03 21143 0.230E-02 0.154E-01
RMM: 4 -0.562371479105E-01 0.40703E-02 -0.53955E-04 21465 0.136E-02 0.459E-02
RMM: 5 -0.553338156609E-01 0.90333E-03 -0.88388E-05 22071 0.584E-03 0.175E-02
RMM: 6 -0.555783396663E-01 -0.24452E-03 -0.11689E-05 22206 0.230E-03 0.174E-02
RMM: 7 -0.557960721715E-01 -0.21773E-03 0.11183E-05 21743 0.159E-03 0.530E-03
RMM: 8 -0.559823899515E-01 -0.18632E-03 -0.10490E-04 22540 0.105E-03 0.183E-03
RMM: 9 -0.559650535703E-01 0.17336E-04 0.15836E-05 23230 0.468E-04 0.962E-04
RMM: 10 -0.559419539273E-01 0.23100E-04 0.20062E-06 23518 0.332E-04 0.534E-04
RMM: 11 -0.559257607904E-01 0.16193E-04 0.10819E-05 24156 0.253E-04 0.302E-04
RMM: 12 -0.559230712547E-01 0.26895E-05 0.16490E-05 25105 0.181E-04 0.145E-04
first order change of Fermi-energy 6.572502332339303E-002
force on displaced ion 10 direction 1 : -57.396 -29.044 22.809
Born effective charge ion 10 direction 1 : 1.095 0.918 -0.126
Linear response progress:
Degree of freedom: 29/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.811819777701E-01 -0.81182E-01 0.12971E-01 35639 0.273E-01
RMM: 2 -0.599896626297E-01 0.21192E-01 -0.11319E-02 21101 0.703E-02 0.254E-01
RMM: 3 -0.578684650939E-01 0.21212E-02 -0.11075E-03 21217 0.201E-02 0.142E-01
RMM: 4 -0.545613442119E-01 0.33071E-02 -0.52079E-04 21417 0.143E-02 0.360E-02
RMM: 5 -0.541144816998E-01 0.44686E-03 -0.57180E-05 22137 0.477E-03 0.218E-02
RMM: 6 -0.542688980674E-01 -0.15442E-03 -0.19744E-05 21892 0.232E-03 0.146E-02
RMM: 7 -0.545170389427E-01 -0.24814E-03 -0.62589E-06 21907 0.166E-03 0.456E-03
RMM: 8 -0.546383854324E-01 -0.12135E-03 0.48924E-06 22707 0.879E-04 0.180E-03
RMM: 9 -0.546441474569E-01 -0.57620E-05 -0.47556E-05 23204 0.524E-04 0.967E-04
first order change of Fermi-energy -1.135811767423167E-002
force on displaced ion 10 direction 2 : -29.030 -47.723 4.642
Born effective charge ion 10 direction 2 : 0.477 1.664 0.498
Linear response progress:
Degree of freedom: 30/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.867587539790E-01 -0.86759E-01 0.75729E-02 36267 0.255E-01
RMM: 2 -0.641390199670E-01 0.22620E-01 -0.12034E-02 20929 0.718E-02 0.228E-01
RMM: 3 -0.623536884322E-01 0.17853E-02 -0.16657E-03 20921 0.236E-02 0.127E-01
RMM: 4 -0.607851308256E-01 0.15686E-02 -0.27857E-04 21523 0.103E-02 0.569E-02
RMM: 5 -0.596297271206E-01 0.11554E-02 -0.82707E-05 21372 0.584E-03 0.127E-02
RMM: 6 -0.597201564694E-01 -0.90429E-04 -0.58327E-06 22436 0.170E-03 0.805E-03
RMM: 7 -0.598019617489E-01 -0.81805E-04 -0.36773E-07 22273 0.876E-04 0.588E-03
RMM: 8 -0.599459675926E-01 -0.14401E-03 0.21738E-06 22456 0.819E-04 0.171E-03
RMM: 9 -0.599773466290E-01 -0.31379E-04 -0.38577E-06 22985 0.428E-04 0.888E-04
RMM: 10 -0.599591195363E-01 0.18227E-04 -0.42176E-06 23397 0.266E-04 0.498E-04
RMM: 11 -0.599382758178E-01 0.20844E-04 -0.59754E-06 23712 0.225E-04 0.246E-04
RMM: 12 -0.599353250037E-01 0.29508E-05 -0.70414E-06 24840 0.124E-04 0.140E-04
first order change of Fermi-energy -9.381153069635273E-002
force on displaced ion 10 direction 3 : 22.806 4.633 -48.962
Born effective charge ion 10 direction 3 : -0.548 0.339 1.569
Linear response progress:
Degree of freedom: 31/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107123402826E+00 -0.10712E+00 0.62184E-02 35386 0.240E-01
RMM: 2 -0.818027237370E-01 0.25321E-01 -0.13723E-02 20476 0.726E-02 0.268E-01
RMM: 3 -0.727439546558E-01 0.90588E-02 -0.41655E-03 21066 0.290E-02 0.137E-01
RMM: 4 -0.669319379541E-01 0.58120E-02 -0.46267E-04 21255 0.116E-02 0.552E-02
RMM: 5 -0.638558850712E-01 0.30761E-02 -0.78577E-05 21012 0.489E-03 0.101E-02
RMM: 6 -0.639335262650E-01 -0.77641E-04 -0.49156E-06 22082 0.142E-03 0.890E-03
RMM: 7 -0.640159213250E-01 -0.82395E-04 -0.23577E-06 21309 0.860E-04 0.299E-03
RMM: 8 -0.640980536461E-01 -0.82132E-04 -0.41872E-07 21586 0.456E-04 0.845E-04
RMM: 9 -0.641088624620E-01 -0.10809E-04 -0.69540E-07 23126 0.157E-04 0.443E-04
RMM: 10 -0.641010543561E-01 0.78081E-05 -0.16349E-06 23216 0.132E-04 0.155E-04
first order change of Fermi-energy 8.706748061781955E-003
force on displaced ion 11 direction 1 : -62.826 -8.701 1.820
Born effective charge ion 11 direction 1 : 0.239 -0.186 -0.245
Linear response progress:
Degree of freedom: 32/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.636989820629E-01 -0.63699E-01 0.22125E-02 32360 0.188E-01
RMM: 2 -0.572853156965E-01 0.64137E-02 -0.74697E-03 21145 0.478E-02 0.177E-01
RMM: 3 -0.525970128857E-01 0.46883E-02 -0.92796E-04 21104 0.159E-02 0.951E-02
RMM: 4 -0.481820250401E-01 0.44150E-02 -0.33007E-04 20679 0.952E-03 0.243E-02
RMM: 5 -0.477586002353E-01 0.42342E-03 -0.16037E-05 21683 0.253E-03 0.829E-03
RMM: 6 -0.480728109513E-01 -0.31421E-03 -0.32506E-06 22068 0.108E-03 0.675E-03
RMM: 7 -0.482510965930E-01 -0.17829E-03 -0.16510E-06 21649 0.685E-04 0.312E-03
RMM: 8 -0.483783001722E-01 -0.12720E-03 -0.22791E-07 22031 0.409E-04 0.704E-04
RMM: 9 -0.483900811083E-01 -0.11781E-04 0.35564E-06 22988 0.162E-04 0.357E-04
RMM: 10 -0.483861632199E-01 0.39179E-05 0.38281E-06 23385 0.127E-04 0.169E-04
first order change of Fermi-energy -5.125686476160074E-002
force on displaced ion 11 direction 2 : -8.703 -24.316 -16.457
Born effective charge ion 11 direction 2 : -0.163 0.191 0.439
Linear response progress:
Degree of freedom: 33/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.860990004528E-01 -0.86099E-01 0.96434E-02 35986 0.243E-01
RMM: 2 -0.673474584226E-01 0.18752E-01 -0.13150E-02 21073 0.729E-02 0.246E-01
RMM: 3 -0.609049465167E-01 0.64425E-02 -0.23149E-03 21258 0.251E-02 0.127E-01
RMM: 4 -0.557730057425E-01 0.51319E-02 -0.49359E-04 21493 0.121E-02 0.441E-02
RMM: 5 -0.540424818577E-01 0.17305E-02 -0.56690E-05 21621 0.436E-03 0.117E-02
RMM: 6 -0.542435668030E-01 -0.20108E-03 -0.10213E-05 22401 0.153E-03 0.647E-03
RMM: 7 -0.544409086837E-01 -0.19734E-03 -0.78718E-06 22230 0.968E-04 0.607E-03
RMM: 8 -0.545315166806E-01 -0.90608E-04 -0.58258E-06 22335 0.631E-04 0.158E-03
RMM: 9 -0.545476170880E-01 -0.16100E-04 -0.14062E-05 22949 0.381E-04 0.704E-04
RMM: 10 -0.545206237088E-01 0.26993E-04 -0.27638E-05 23706 0.268E-04 0.332E-04
RMM: 11 -0.545056627857E-01 0.14961E-04 -0.27039E-05 24328 0.183E-04 0.177E-04
RMM: 12 -0.545023938568E-01 0.32689E-05 -0.30178E-05 25594 0.122E-04 0.964E-05
first order change of Fermi-energy -6.557788800077846E-002
force on displaced ion 11 direction 3 : 1.820 -16.455 -50.658
Born effective charge ion 11 direction 3 : -0.333 0.511 1.087
Linear response progress:
Degree of freedom: 34/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.990420335206E-01 -0.99042E-01 0.51117E-02 34569 0.226E-01
RMM: 2 -0.776665552532E-01 0.21375E-01 -0.11575E-02 20596 0.634E-02 0.262E-01
RMM: 3 -0.681409207723E-01 0.95256E-02 -0.34326E-03 21107 0.273E-02 0.133E-01
RMM: 4 -0.609587801132E-01 0.71821E-02 -0.79303E-04 21162 0.136E-02 0.443E-02
RMM: 5 -0.588646847636E-01 0.20941E-02 -0.53539E-05 21436 0.395E-03 0.101E-02
RMM: 6 -0.588703562286E-01 -0.56715E-05 -0.36937E-06 21900 0.120E-03 0.786E-03
first order change of Fermi-energy -4.076310643106318E-002
force on displaced ion 12 direction 1 : -63.225 -8.394 -0.149
Born effective charge ion 12 direction 1 : -0.074 -0.265 -0.063
Linear response progress:
Degree of freedom: 35/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.610092465946E-01 -0.61009E-01 0.10155E-02 29000 0.164E-01
RMM: 2 -0.556709675551E-01 0.53383E-02 -0.59562E-03 20526 0.371E-02 0.196E-01
RMM: 3 -0.498912119651E-01 0.57798E-02 -0.11369E-03 20928 0.157E-02 0.103E-01
RMM: 4 -0.445286774723E-01 0.53625E-02 -0.53185E-04 20660 0.107E-02 0.226E-02
RMM: 5 -0.446089508567E-01 -0.80273E-04 -0.11056E-05 21727 0.210E-03 0.815E-03
RMM: 6 -0.451948585738E-01 -0.58591E-03 -0.29438E-06 21640 0.911E-04 0.231E-03
RMM: 7 -0.453013001646E-01 -0.10644E-03 -0.38092E-07 22475 0.353E-04 0.208E-03
RMM: 8 -0.453387738133E-01 -0.37474E-04 -0.62483E-08 22050 0.215E-04 0.611E-04
RMM: 9 -0.453527738236E-01 -0.14000E-04 0.30605E-07 22592 0.127E-04 0.228E-04
RMM: 10 -0.453537829196E-01 -0.10091E-05 0.23801E-06 23363 0.869E-05 0.112E-04
first order change of Fermi-energy 7.341467271854141E-003
force on displaced ion 12 direction 2 : -8.301 -23.858 -21.101
Born effective charge ion 12 direction 2 : 0.111 -0.145 0.036
Linear response progress:
Degree of freedom: 36/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.932734205023E-01 -0.93273E-01 0.43126E-02 34086 0.210E-01
RMM: 2 -0.752897941590E-01 0.17984E-01 -0.10130E-02 20282 0.558E-02 0.257E-01
RMM: 3 -0.659348394041E-01 0.93550E-02 -0.35952E-03 21086 0.264E-02 0.129E-01
RMM: 4 -0.595555914322E-01 0.63792E-02 -0.61420E-04 21240 0.119E-02 0.469E-02
RMM: 5 -0.571365988280E-01 0.24190E-02 -0.64681E-05 21378 0.418E-03 0.105E-02
RMM: 6 -0.572349381274E-01 -0.98339E-04 -0.65070E-06 22014 0.134E-03 0.779E-03
RMM: 7 -0.573297297404E-01 -0.94792E-04 -0.41258E-06 21442 0.777E-04 0.420E-03
RMM: 8 -0.574345371215E-01 -0.10481E-03 -0.18655E-06 21575 0.509E-04 0.980E-04
RMM: 9 -0.574643937985E-01 -0.29857E-04 0.31318E-05 22432 0.188E-04 0.424E-04
RMM: 10 -0.574633907563E-01 0.10030E-05 0.24087E-05 23266 0.117E-04 0.181E-04
first order change of Fermi-energy 5.893304845971947E-003
force on displaced ion 12 direction 3 : -0.106 -21.100 -57.921
Born effective charge ion 12 direction 3 : 0.092 -0.001 -0.198
Linear response progress:
Degree of freedom: 37/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.981740609854E-01 -0.98174E-01 0.19231E-02 33713 0.210E-01
RMM: 2 -0.753830673481E-01 0.22791E-01 -0.10004E-02 20398 0.540E-02 0.251E-01
RMM: 3 -0.675636862428E-01 0.78194E-02 -0.25376E-03 20617 0.229E-02 0.129E-01
RMM: 4 -0.609014342775E-01 0.66623E-02 -0.69846E-04 20880 0.120E-02 0.390E-02
RMM: 5 -0.591053641028E-01 0.17961E-02 -0.30985E-05 21212 0.311E-03 0.904E-03
RMM: 6 -0.592285652941E-01 -0.12320E-03 -0.62626E-06 21961 0.114E-03 0.276E-03
RMM: 7 -0.593231911509E-01 -0.94626E-04 -0.11779E-06 21915 0.489E-04 0.234E-03
RMM: 8 -0.593488513117E-01 -0.25660E-04 -0.73674E-07 22405 0.289E-04 0.115E-03
RMM: 9 -0.593532194517E-01 -0.43681E-05 -0.11224E-06 22845 0.214E-04 0.471E-04
first order change of Fermi-energy 3.671043690922637E-003
force on displaced ion 13 direction 1 : -67.529 -7.294 4.535
Born effective charge ion 13 direction 1 : 0.119 0.067 -0.087
Linear response progress:
Degree of freedom: 38/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.586880125335E-01 -0.58688E-01 0.33131E-02 28967 0.163E-01
RMM: 2 -0.552157807601E-01 0.34722E-02 -0.59357E-03 20305 0.369E-02 0.203E-01
RMM: 3 -0.492298588578E-01 0.59859E-02 -0.15277E-03 20214 0.182E-02 0.105E-01
RMM: 4 -0.445855959085E-01 0.46443E-02 -0.41719E-04 20405 0.101E-02 0.300E-02
RMM: 5 -0.440712808032E-01 0.51432E-03 -0.19895E-05 20997 0.274E-03 0.822E-03
RMM: 6 -0.447435296356E-01 -0.67225E-03 -0.28808E-06 21486 0.971E-04 0.181E-03
RMM: 7 -0.448647165998E-01 -0.12119E-03 -0.30510E-07 22170 0.307E-04 0.105E-03
RMM: 8 -0.448776114521E-01 -0.12895E-04 -0.15355E-07 22134 0.146E-04 0.635E-04
RMM: 9 -0.448828300812E-01 -0.52186E-05 -0.15353E-06 22139 0.999E-05 0.227E-04
first order change of Fermi-energy 2.968719281426502E-003
force on displaced ion 13 direction 2 : -7.296 -22.888 -18.602
Born effective charge ion 13 direction 2 : 0.021 -0.152 0.099
Linear response progress:
Degree of freedom: 39/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.912454204458E-01 -0.91245E-01 0.77273E-02 33508 0.209E-01
RMM: 2 -0.759602479217E-01 0.15285E-01 -0.89348E-03 20164 0.521E-02 0.265E-01
RMM: 3 -0.658454776500E-01 0.10115E-01 -0.44147E-03 20727 0.282E-02 0.131E-01
RMM: 4 -0.597788250594E-01 0.60667E-02 -0.49185E-04 20915 0.111E-02 0.519E-02
RMM: 5 -0.568774024088E-01 0.29014E-02 -0.74076E-05 20838 0.463E-03 0.976E-03
RMM: 6 -0.570658733609E-01 -0.18847E-03 -0.37544E-06 21862 0.124E-03 0.697E-03
RMM: 7 -0.571557581375E-01 -0.89885E-04 -0.17809E-06 21467 0.673E-04 0.317E-03
RMM: 8 -0.572504250867E-01 -0.94667E-04 -0.12584E-05 21426 0.414E-04 0.696E-04
RMM: 9 -0.572575652515E-01 -0.71402E-05 -0.23407E-05 22457 0.139E-04 0.374E-04
first order change of Fermi-energy 3.831173110091513E-003
force on displaced ion 13 direction 3 : 4.540 -18.599 -54.987
Born effective charge ion 13 direction 3 : -0.088 -0.013 -0.136
Linear response progress:
Degree of freedom: 40/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.973163182007E-01 -0.97316E-01 0.32883E-02 33864 0.216E-01
RMM: 2 -0.757852973370E-01 0.21531E-01 -0.10821E-02 20825 0.591E-02 0.250E-01
RMM: 3 -0.679575461264E-01 0.78278E-02 -0.24162E-03 20903 0.234E-02 0.131E-01
RMM: 4 -0.606676881977E-01 0.72899E-02 -0.85912E-04 20962 0.134E-02 0.355E-02
RMM: 5 -0.593173261289E-01 0.13504E-02 -0.27364E-05 21434 0.313E-03 0.105E-02
RMM: 6 -0.593458972755E-01 -0.28571E-04 -0.69611E-06 21993 0.144E-03 0.101E-02
RMM: 7 -0.593957148231E-01 -0.49818E-04 -0.23773E-06 21279 0.824E-04 0.281E-03
RMM: 8 -0.594844788654E-01 -0.88764E-04 -0.21262E-07 21662 0.454E-04 0.103E-03
RMM: 9 -0.595173179395E-01 -0.32839E-04 0.36420E-06 22864 0.214E-04 0.435E-04
RMM: 10 -0.595102068087E-01 0.71111E-05 0.86439E-06 23341 0.119E-04 0.222E-04
first order change of Fermi-energy -4.973702108501676E-004
force on displaced ion 14 direction 1 : -68.177 -5.642 5.699
Born effective charge ion 14 direction 1 : -0.020 -0.015 -0.024
Linear response progress:
Degree of freedom: 41/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.605991016053E-01 -0.60599E-01 0.21003E-02 29860 0.165E-01
RMM: 2 -0.560022258540E-01 0.45969E-02 -0.68639E-03 20420 0.386E-02 0.201E-01
RMM: 3 -0.496889169158E-01 0.63133E-02 -0.15058E-03 20554 0.181E-02 0.104E-01
RMM: 4 -0.447340094362E-01 0.49549E-02 -0.45982E-04 20816 0.103E-02 0.292E-02
RMM: 5 -0.442733565645E-01 0.46065E-03 -0.19793E-05 21341 0.264E-03 0.885E-03
RMM: 6 -0.446721952085E-01 -0.39884E-03 -0.31319E-06 21859 0.104E-03 0.742E-03
RMM: 7 -0.448581686595E-01 -0.18597E-03 -0.14022E-06 21389 0.646E-04 0.265E-03
RMM: 8 -0.449974024668E-01 -0.13923E-03 -0.12053E-07 21616 0.365E-04 0.508E-04
RMM: 9 -0.450159070382E-01 -0.18505E-04 0.81194E-06 22076 0.104E-04 0.243E-04
RMM: 10 -0.450173828553E-01 -0.14758E-05 0.96167E-06 22181 0.747E-05 0.112E-04
first order change of Fermi-energy 5.765436896865150E-003
force on displaced ion 14 direction 2 : -5.643 -22.384 -18.723
Born effective charge ion 14 direction 2 : 0.017 -0.176 -0.027
Linear response progress:
Degree of freedom: 42/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.942388755055E-01 -0.94239E-01 0.50529E-02 34371 0.213E-01
RMM: 2 -0.758173978315E-01 0.18421E-01 -0.10607E-02 20192 0.581E-02 0.264E-01
RMM: 3 -0.656695902297E-01 0.10148E-01 -0.43040E-03 20859 0.287E-02 0.131E-01
RMM: 4 -0.593561648713E-01 0.63134E-02 -0.59118E-04 21027 0.120E-02 0.506E-02
RMM: 5 -0.566378479931E-01 0.27183E-02 -0.81578E-05 21185 0.457E-03 0.984E-03
RMM: 6 -0.567848075490E-01 -0.14696E-03 -0.52324E-06 21970 0.115E-03 0.511E-03
RMM: 7 -0.569211054659E-01 -0.13630E-03 -0.37707E-06 21545 0.678E-04 0.441E-03
RMM: 8 -0.569922440680E-01 -0.71139E-04 0.75155E-06 21472 0.425E-04 0.913E-04
RMM: 9 -0.570123257863E-01 -0.20082E-04 0.34921E-05 22029 0.173E-04 0.403E-04
RMM: 10 -0.570119276643E-01 0.39812E-06 0.36466E-05 22850 0.114E-04 0.145E-04
first order change of Fermi-energy 6.732575842655075E-003
force on displaced ion 14 direction 3 : 5.704 -18.722 -54.781
Born effective charge ion 14 direction 3 : -0.049 -0.052 -0.155
Linear response progress:
Degree of freedom: 43/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.987613713903E-01 -0.98761E-01 0.64509E-02 34110 0.220E-01
RMM: 2 -0.787541174844E-01 0.20007E-01 -0.96552E-03 20212 0.556E-02 0.267E-01
RMM: 3 -0.691033645340E-01 0.96508E-02 -0.39208E-03 20888 0.272E-02 0.134E-01
RMM: 4 -0.626326600380E-01 0.64707E-02 -0.58780E-04 20883 0.118E-02 0.498E-02
RMM: 5 -0.598348904222E-01 0.27978E-02 -0.65405E-05 20898 0.437E-03 0.111E-02
RMM: 6 -0.599097241459E-01 -0.74834E-04 -0.71686E-06 21954 0.151E-03 0.115E-02
RMM: 7 -0.599995307246E-01 -0.89807E-04 -0.33287E-06 21089 0.989E-04 0.225E-03
RMM: 8 -0.600928447556E-01 -0.93314E-04 -0.14176E-06 21571 0.437E-04 0.817E-04
RMM: 9 -0.601007417666E-01 -0.78970E-05 -0.21585E-06 22894 0.166E-04 0.409E-04
first order change of Fermi-energy -1.678961750872787E-003
force on displaced ion 15 direction 1 : -65.041 -7.575 0.034
Born effective charge ion 15 direction 1 : -0.027 0.095 0.125
Linear response progress:
Degree of freedom: 44/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.587567568841E-01 -0.58757E-01 0.12323E-02 28538 0.161E-01
RMM: 2 -0.539739319086E-01 0.47828E-02 -0.61875E-03 20279 0.349E-02 0.196E-01
RMM: 3 -0.485402623830E-01 0.54337E-02 -0.10873E-03 20177 0.159E-02 0.103E-01
RMM: 4 -0.436047452222E-01 0.49355E-02 -0.48736E-04 20383 0.107E-02 0.234E-02
RMM: 5 -0.436787945721E-01 -0.74049E-04 -0.10832E-05 21244 0.224E-03 0.821E-03
RMM: 6 -0.442685997625E-01 -0.58981E-03 -0.33276E-06 21407 0.107E-03 0.550E-03
RMM: 7 -0.443739950207E-01 -0.10540E-03 -0.75297E-07 21956 0.485E-04 0.173E-03
RMM: 8 -0.444442123508E-01 -0.70217E-04 -0.11108E-07 21606 0.262E-04 0.496E-04
RMM: 9 -0.444610745541E-01 -0.16862E-04 -0.35868E-06 22801 0.115E-04 0.240E-04
RMM: 10 -0.444629037958E-01 -0.18292E-05 -0.39330E-06 23047 0.837E-05 0.131E-04
first order change of Fermi-energy 4.083063961440869E-003
force on displaced ion 15 direction 2 : -7.581 -23.033 -19.806
Born effective charge ion 15 direction 2 : 0.046 -0.145 0.043
Linear response progress:
Degree of freedom: 45/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.876649793643E-01 -0.87665E-01 0.80721E-02 33341 0.205E-01
RMM: 2 -0.739323486307E-01 0.13733E-01 -0.93961E-03 20404 0.511E-02 0.256E-01
RMM: 3 -0.650351399551E-01 0.88972E-02 -0.35628E-03 21074 0.256E-02 0.128E-01
RMM: 4 -0.589856633015E-01 0.60495E-02 -0.55079E-04 21219 0.111E-02 0.467E-02
RMM: 5 -0.565877368668E-01 0.23979E-02 -0.55849E-05 21165 0.401E-03 0.102E-02
RMM: 6 -0.567378683948E-01 -0.15013E-03 -0.53989E-06 21982 0.138E-03 0.992E-03
RMM: 7 -0.568369938638E-01 -0.99125E-04 -0.31998E-06 21138 0.848E-04 0.256E-03
RMM: 8 -0.569400217369E-01 -0.10303E-03 0.98728E-06 21575 0.438E-04 0.803E-04
RMM: 9 -0.569524550404E-01 -0.12433E-04 -0.18490E-05 22841 0.160E-04 0.415E-04
RMM: 10 -0.569500822455E-01 0.23728E-05 -0.15693E-05 23004 0.114E-04 0.182E-04
first order change of Fermi-energy -2.466888628999131E-003
force on displaced ion 15 direction 3 : 0.028 -19.804 -57.073
Born effective charge ion 15 direction 3 : 0.089 0.152 -0.043
Linear response progress:
Degree of freedom: 46/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.971161075690E-01 -0.97116E-01 0.12853E-01 33099 0.215E-01
RMM: 2 -0.810485793611E-01 0.16068E-01 -0.92064E-03 19881 0.520E-02 0.277E-01
RMM: 3 -0.699368294168E-01 0.11112E-01 -0.50072E-03 20267 0.299E-02 0.137E-01
RMM: 4 -0.635258005670E-01 0.64110E-02 -0.48871E-04 20611 0.113E-02 0.556E-02
RMM: 5 -0.601075878195E-01 0.34182E-02 -0.94729E-05 20771 0.508E-03 0.964E-03
RMM: 6 -0.603003634767E-01 -0.19278E-03 -0.18354E-06 21749 0.130E-03 0.464E-03
RMM: 7 -0.603699811830E-01 -0.69618E-04 0.29081E-06 21952 0.570E-04 0.299E-03
RMM: 8 -0.604144109806E-01 -0.44430E-04 -0.10572E-06 21344 0.315E-04 0.710E-04
RMM: 9 -0.604184998968E-01 -0.40889E-05 -0.46356E-07 22280 0.141E-04 0.354E-04
first order change of Fermi-energy -4.672041665887416E-003
force on displaced ion 16 direction 1 : -62.106 -6.114 4.399
Born effective charge ion 16 direction 1 : -0.046 0.040 -0.014
Linear response progress:
Degree of freedom: 47/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.580820987712E-01 -0.58082E-01 0.25376E-02 28347 0.162E-01
RMM: 2 -0.545864708390E-01 0.34956E-02 -0.58765E-03 20360 0.358E-02 0.196E-01
RMM: 3 -0.489450893444E-01 0.56414E-02 -0.11487E-03 20294 0.161E-02 0.102E-01
RMM: 4 -0.440198280134E-01 0.49253E-02 -0.47610E-04 20387 0.104E-02 0.242E-02
RMM: 5 -0.439800982500E-01 0.39730E-04 -0.11893E-05 21329 0.226E-03 0.804E-03
RMM: 6 -0.446517579327E-01 -0.67166E-03 -0.34930E-06 21477 0.101E-03 0.242E-03
RMM: 7 -0.447133617684E-01 -0.61604E-04 -0.51067E-07 22436 0.334E-04 0.200E-03
RMM: 8 -0.447565393092E-01 -0.43178E-04 -0.83374E-07 21865 0.228E-04 0.433E-04
RMM: 9 -0.447668880401E-01 -0.10349E-04 0.59251E-06 22771 0.118E-04 0.230E-04
RMM: 10 -0.447679751620E-01 -0.10871E-05 0.29568E-07 23279 0.933E-05 0.116E-04
first order change of Fermi-energy 2.109889042262170E-003
force on displaced ion 16 direction 2 : -6.114 -22.929 -20.300
Born effective charge ion 16 direction 2 : 0.025 -0.176 0.030
Linear response progress:
Degree of freedom: 48/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.880079844956E-01 -0.88008E-01 0.24941E-02 32504 0.196E-01
RMM: 2 -0.713276607956E-01 0.16680E-01 -0.86357E-03 20517 0.467E-02 0.241E-01
RMM: 3 -0.639220791679E-01 0.74056E-02 -0.22135E-03 20994 0.206E-02 0.124E-01
RMM: 4 -0.575294934794E-01 0.63926E-02 -0.67691E-04 21096 0.114E-02 0.356E-02
RMM: 5 -0.561047966503E-01 0.14247E-02 -0.24688E-05 21468 0.272E-03 0.887E-03
RMM: 6 -0.563226419291E-01 -0.21785E-03 -0.52402E-06 21916 0.107E-03 0.286E-03
RMM: 7 -0.564245665822E-01 -0.10192E-03 -0.52072E-06 21895 0.504E-04 0.299E-03
RMM: 8 -0.564627602180E-01 -0.38194E-04 0.10012E-06 22414 0.317E-04 0.867E-04
RMM: 9 -0.564604299511E-01 0.23303E-05 -0.51182E-07 22954 0.203E-04 0.457E-04
first order change of Fermi-energy 4.996378585275796E-003
force on displaced ion 16 direction 3 : 4.399 -20.295 -59.494
Born effective charge ion 16 direction 3 : 0.023 0.027 -0.045
Linear response progress:
Degree of freedom: 49/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.883888677253E-01 -0.88389E-01 0.34578E-02 35051 0.246E-01
RMM: 2 -0.718616279425E-01 0.16527E-01 -0.10660E-02 20934 0.720E-02 0.252E-01
RMM: 3 -0.627518067050E-01 0.91098E-02 -0.33451E-03 21451 0.316E-02 0.127E-01
RMM: 4 -0.571497717453E-01 0.56020E-02 -0.48212E-04 21642 0.136E-02 0.502E-02
RMM: 5 -0.548224309117E-01 0.23273E-02 -0.73127E-05 21575 0.538E-03 0.128E-02
RMM: 6 -0.548077005344E-01 0.14730E-04 -0.50086E-06 22234 0.149E-03 0.569E-03
RMM: 7 -0.550137400211E-01 -0.20604E-03 -0.20939E-06 22078 0.839E-04 0.553E-03
RMM: 8 -0.551004911348E-01 -0.86751E-04 -0.78883E-07 22209 0.509E-04 0.925E-04
RMM: 9 -0.551320745438E-01 -0.31583E-04 0.13545E-06 22656 0.211E-04 0.374E-04
RMM: 10 -0.551343519985E-01 -0.22775E-05 -0.10315E-06 24208 0.114E-04 0.169E-04
first order change of Fermi-energy -2.061110291506907E-003
force on displaced ion 17 direction 1 : -48.059 -17.453 23.301
Born effective charge ion 17 direction 1 : -0.188 0.161 0.296
Linear response progress:
Degree of freedom: 50/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.932384863708E-01 -0.93238E-01 0.14515E-02 35035 0.245E-01
RMM: 2 -0.731437196751E-01 0.20095E-01 -0.10877E-02 20867 0.734E-02 0.240E-01
RMM: 3 -0.647729880674E-01 0.83707E-02 -0.28145E-03 21287 0.293E-02 0.122E-01
RMM: 4 -0.588795930664E-01 0.58934E-02 -0.58587E-04 21603 0.141E-02 0.434E-02
RMM: 5 -0.570804568520E-01 0.17991E-02 -0.36157E-05 21313 0.448E-03 0.112E-02
RMM: 6 -0.571441640293E-01 -0.63707E-04 0.51480E-05 22234 0.163E-03 0.987E-03
RMM: 7 -0.572327787852E-01 -0.88615E-04 0.69852E-05 21793 0.916E-04 0.350E-03
RMM: 8 -0.573473585407E-01 -0.11458E-03 0.10929E-04 22078 0.538E-04 0.993E-04
RMM: 9 -0.573903146785E-01 -0.42956E-04 0.19952E-04 23237 0.233E-04 0.378E-04
RMM: 10 -0.573781143801E-01 0.12200E-04 0.28498E-04 24491 0.134E-04 0.181E-04
RMM: 11 -0.573815705899E-01 -0.34562E-05 0.27440E-04 25173 0.115E-04 0.912E-05
RMM: 12 -0.573805010141E-01 0.10696E-05 0.27096E-04 25778 0.106E-04 0.548E-05
RMM: 13 -0.573853035382E-01 -0.48025E-05 0.20432E-04 26210 0.100E-04 0.299E-05
RMM: 14 -0.573832320436E-01 0.20715E-05 0.22619E-04 26431 0.970E-05 0.147E-05
first order change of Fermi-energy 1.181384811285713E-002
force on displaced ion 17 direction 2 : -17.453 -49.066 -8.864
Born effective charge ion 17 direction 2 : 0.102 -0.246 -0.305
Linear response progress:
Degree of freedom: 51/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.876514437564E-01 -0.87651E-01 0.18076E-02 34839 0.244E-01
RMM: 2 -0.702547548717E-01 0.17397E-01 -0.11194E-02 21066 0.734E-02 0.240E-01
RMM: 3 -0.619043651548E-01 0.83504E-02 -0.26721E-03 21463 0.293E-02 0.120E-01
RMM: 4 -0.565716004931E-01 0.53328E-02 -0.49834E-04 21792 0.136E-02 0.454E-02
RMM: 5 -0.547205526410E-01 0.18510E-02 -0.55750E-05 21686 0.489E-03 0.130E-02
RMM: 6 -0.547366669774E-01 -0.16114E-04 -0.83674E-06 22203 0.170E-03 0.890E-03
RMM: 7 -0.548369118639E-01 -0.10024E-03 -0.40642E-06 22163 0.914E-04 0.507E-03
RMM: 8 -0.549913129338E-01 -0.15440E-03 -0.18244E-06 22036 0.621E-04 0.111E-03
RMM: 9 -0.550589865388E-01 -0.67674E-04 -0.13529E-06 23082 0.264E-04 0.377E-04
RMM: 10 -0.550597456463E-01 -0.75911E-06 -0.23730E-06 24462 0.134E-04 0.207E-04
first order change of Fermi-energy 8.580032492599976E-003
force on displaced ion 17 direction 3 : 23.302 -8.862 -44.998
Born effective charge ion 17 direction 3 : 0.229 -0.400 -0.559
Linear response progress:
Degree of freedom: 52/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.822939817401E-01 -0.82294E-01 0.70384E-03 34386 0.235E-01
RMM: 2 -0.665328969111E-01 0.15761E-01 -0.10122E-02 21055 0.690E-02 0.220E-01
RMM: 3 -0.595806668474E-01 0.69522E-02 -0.18383E-03 21433 0.252E-02 0.114E-01
RMM: 4 -0.541367935402E-01 0.54439E-02 -0.59321E-04 21782 0.142E-02 0.364E-02
RMM: 5 -0.532352489182E-01 0.90154E-03 -0.33426E-05 21779 0.404E-03 0.122E-02
RMM: 6 -0.533323938636E-01 -0.97145E-04 -0.34365E-06 22169 0.140E-03 0.456E-03
RMM: 7 -0.535141268496E-01 -0.18173E-03 -0.12077E-06 22427 0.666E-04 0.348E-03
RMM: 8 -0.535709055463E-01 -0.56779E-04 -0.82268E-07 22725 0.356E-04 0.136E-03
RMM: 9 -0.536373219199E-01 -0.66416E-04 0.56411E-06 22699 0.244E-04 0.345E-04
RMM: 10 -0.536403584086E-01 -0.30365E-05 0.56900E-06 24527 0.109E-04 0.204E-04
first order change of Fermi-energy -1.169233889536381E-002
force on displaced ion 18 direction 1 : -38.767 -12.156 16.508
Born effective charge ion 18 direction 1 : -0.343 0.002 0.415
Linear response progress:
Degree of freedom: 53/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.986841422750E-01 -0.98684E-01 0.19714E-02 35713 0.254E-01
RMM: 2 -0.765044175270E-01 0.22180E-01 -0.11375E-02 20901 0.759E-02 0.263E-01
RMM: 3 -0.667500417105E-01 0.97544E-02 -0.39393E-03 21309 0.339E-02 0.131E-01
RMM: 4 -0.608188440598E-01 0.59312E-02 -0.53027E-04 21435 0.142E-02 0.537E-02
RMM: 5 -0.581871715500E-01 0.26317E-02 -0.80466E-05 20999 0.586E-03 0.163E-02
RMM: 6 -0.580907864042E-01 0.96385E-04 -0.12206E-05 22093 0.218E-03 0.131E-02
RMM: 7 -0.581526706549E-01 -0.61884E-04 -0.40989E-06 21471 0.112E-03 0.462E-03
RMM: 8 -0.583432820363E-01 -0.19061E-03 -0.10317E-06 21825 0.772E-04 0.861E-04
RMM: 9 -0.583672140509E-01 -0.23932E-04 -0.23325E-06 23341 0.187E-04 0.447E-04
RMM: 10 -0.583665941188E-01 0.61993E-06 -0.14000E-05 23739 0.121E-04 0.165E-04
first order change of Fermi-energy -5.439093569631348E-003
force on displaced ion 18 direction 2 : -12.155 -56.260 -20.832
Born effective charge ion 18 direction 2 : 0.050 -0.102 -0.080
Linear response progress:
Degree of freedom: 54/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.889902442490E-01 -0.88990E-01 0.19096E-02 34913 0.245E-01
RMM: 2 -0.712086489546E-01 0.17782E-01 -0.11023E-02 21071 0.736E-02 0.249E-01
RMM: 3 -0.624570898319E-01 0.87516E-02 -0.31226E-03 21351 0.311E-02 0.124E-01
RMM: 4 -0.572075479487E-01 0.52495E-02 -0.48210E-04 21691 0.136E-02 0.496E-02
RMM: 5 -0.550753790442E-01 0.21322E-02 -0.67546E-05 21549 0.530E-03 0.141E-02
RMM: 6 -0.550078884933E-01 0.67491E-04 -0.80259E-06 22095 0.175E-03 0.884E-03
RMM: 7 -0.551036848697E-01 -0.95796E-04 -0.49733E-06 22088 0.892E-04 0.537E-03
RMM: 8 -0.552770407529E-01 -0.17336E-03 -0.61248E-06 21847 0.664E-04 0.104E-03
RMM: 9 -0.553302983752E-01 -0.53258E-04 -0.79395E-06 22925 0.228E-04 0.391E-04
RMM: 10 -0.553347249363E-01 -0.44266E-05 0.57770E-07 24043 0.113E-04 0.202E-04
first order change of Fermi-energy 8.309643169851499E-003
force on displaced ion 18 direction 3 : 16.507 -20.832 -46.788
Born effective charge ion 18 direction 3 : 0.418 -0.035 -0.446
Linear response progress:
Degree of freedom: 55/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.803815481351E-01 -0.80382E-01 0.18846E-02 33362 0.225E-01
RMM: 2 -0.655443121734E-01 0.14837E-01 -0.85050E-03 20906 0.606E-02 0.243E-01
RMM: 3 -0.581346315621E-01 0.74097E-02 -0.25762E-03 21290 0.278E-02 0.124E-01
RMM: 4 -0.526642620012E-01 0.54704E-02 -0.53257E-04 21336 0.133E-02 0.421E-02
RMM: 5 -0.511580631166E-01 0.15062E-02 -0.39410E-05 21329 0.416E-03 0.109E-02
RMM: 6 -0.513571503866E-01 -0.19909E-03 -0.58878E-06 22140 0.153E-03 0.914E-03
RMM: 7 -0.515055064012E-01 -0.14836E-03 -0.30512E-06 21737 0.866E-04 0.386E-03
RMM: 8 -0.516600780820E-01 -0.15457E-03 -0.17489E-06 21884 0.548E-04 0.904E-04
RMM: 9 -0.517046282140E-01 -0.44550E-04 -0.19368E-05 22869 0.198E-04 0.364E-04
RMM: 10 -0.517048862748E-01 -0.25806E-06 -0.31202E-05 23741 0.109E-04 0.162E-04
first order change of Fermi-energy -7.866541159140539E-004
force on displaced ion 19 direction 1 : -44.125 -20.157 16.919
Born effective charge ion 19 direction 1 : -0.024 0.029 -0.039
Linear response progress:
Degree of freedom: 56/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.899045801111E-01 -0.89905E-01 0.14307E-02 34019 0.233E-01
RMM: 2 -0.710325830076E-01 0.18872E-01 -0.94110E-03 21307 0.647E-02 0.251E-01
RMM: 3 -0.636432678223E-01 0.73893E-02 -0.26210E-03 21380 0.278E-02 0.131E-01
RMM: 4 -0.575006708269E-01 0.61426E-02 -0.65431E-04 21107 0.140E-02 0.414E-02
RMM: 5 -0.558627076428E-01 0.16380E-02 -0.48306E-05 21279 0.395E-03 0.121E-02
RMM: 6 -0.559683705480E-01 -0.10566E-03 -0.22904E-05 22176 0.168E-03 0.123E-02
RMM: 7 -0.560798346891E-01 -0.11146E-03 -0.11625E-05 21423 0.107E-03 0.251E-03
RMM: 8 -0.561973874997E-01 -0.11755E-03 -0.11756E-05 22089 0.534E-04 0.859E-04
RMM: 9 -0.562252233849E-01 -0.27836E-04 0.16905E-06 23532 0.213E-04 0.391E-04
RMM: 10 -0.562199323311E-01 0.52911E-05 -0.21460E-06 24047 0.134E-04 0.165E-04
first order change of Fermi-energy -2.907984493966120E-003
force on displaced ion 19 direction 2 : -20.157 -56.491 -14.926
Born effective charge ion 19 direction 2 : -0.004 0.031 -0.055
Linear response progress:
Degree of freedom: 57/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.813845110284E-01 -0.81385E-01 0.70300E-02 33751 0.236E-01
RMM: 2 -0.685866777520E-01 0.12798E-01 -0.88205E-03 20598 0.647E-02 0.255E-01
RMM: 3 -0.594590362522E-01 0.91276E-02 -0.35998E-03 20805 0.325E-02 0.126E-01
RMM: 4 -0.539861125034E-01 0.54729E-02 -0.51134E-04 21289 0.135E-02 0.496E-02
RMM: 5 -0.518171873704E-01 0.21689E-02 -0.67627E-05 20885 0.513E-03 0.108E-02
RMM: 6 -0.519554210988E-01 -0.13823E-03 -0.84624E-06 22129 0.143E-03 0.571E-03
RMM: 7 -0.521668270192E-01 -0.21141E-03 -0.86079E-06 21801 0.764E-04 0.514E-03
RMM: 8 -0.522768072130E-01 -0.10998E-03 -0.85196E-06 21951 0.500E-04 0.988E-04
RMM: 9 -0.523197614302E-01 -0.42954E-04 -0.10363E-05 22254 0.199E-04 0.346E-04
RMM: 10 -0.523195687446E-01 0.19269E-06 -0.24248E-06 23478 0.101E-04 0.133E-04
first order change of Fermi-energy 2.501959590850422E-003
force on displaced ion 19 direction 3 : 16.920 -14.926 -44.530
Born effective charge ion 19 direction 3 : -0.054 0.044 0.030
Linear response progress:
Degree of freedom: 58/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.778662933172E-01 -0.77866E-01 0.26964E-02 33160 0.221E-01
RMM: 2 -0.646494508917E-01 0.13217E-01 -0.76989E-03 20860 0.583E-02 0.234E-01
RMM: 3 -0.573333044254E-01 0.73161E-02 -0.22946E-03 21497 0.263E-02 0.119E-01
RMM: 4 -0.519521054905E-01 0.53812E-02 -0.49780E-04 21440 0.128E-02 0.397E-02
RMM: 5 -0.505883871540E-01 0.13637E-02 -0.33716E-05 21516 0.383E-03 0.951E-03
RMM: 6 -0.508287155387E-01 -0.24033E-03 -0.29490E-06 22198 0.118E-03 0.412E-03
RMM: 7 -0.510597302565E-01 -0.23101E-03 -0.68535E-07 21908 0.596E-04 0.125E-03
RMM: 8 -0.511361324618E-01 -0.76402E-04 -0.30531E-07 22763 0.259E-04 0.816E-04
RMM: 9 -0.511392319162E-01 -0.30995E-05 -0.30575E-05 23620 0.128E-04 0.446E-04
first order change of Fermi-energy 8.114924459140527E-003
force on displaced ion 20 direction 1 : -41.639 -19.643 17.598
Born effective charge ion 20 direction 1 : 0.095 0.032 -0.122
Linear response progress:
Degree of freedom: 59/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.911763989287E-01 -0.91176E-01 0.98562E-03 33770 0.231E-01
RMM: 2 -0.710123757849E-01 0.20164E-01 -0.93194E-03 21226 0.644E-02 0.246E-01
RMM: 3 -0.636725536763E-01 0.73398E-02 -0.23400E-03 21329 0.265E-02 0.128E-01
RMM: 4 -0.573908800880E-01 0.62817E-02 -0.63171E-04 21370 0.138E-02 0.386E-02
RMM: 5 -0.558890450753E-01 0.15018E-02 -0.97642E-06 21642 0.362E-03 0.926E-03
RMM: 6 -0.560419652437E-01 -0.15292E-03 0.20794E-05 22285 0.124E-03 0.345E-03
RMM: 7 -0.561656330437E-01 -0.12367E-03 0.17866E-05 22496 0.597E-04 0.232E-03
RMM: 8 -0.562147549390E-01 -0.49122E-04 0.17412E-05 22965 0.349E-04 0.157E-03
RMM: 9 -0.562395617089E-01 -0.24807E-04 -0.16740E-05 23111 0.243E-04 0.456E-04
RMM: 10 -0.562322400962E-01 0.73216E-05 -0.26277E-05 23903 0.163E-04 0.200E-04
first order change of Fermi-energy 1.107082395207515E-002
force on displaced ion 20 direction 2 : -19.648 -57.911 -13.440
Born effective charge ion 20 direction 2 : 0.114 0.154 0.087
Linear response progress:
Degree of freedom: 60/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.813803728371E-01 -0.81380E-01 0.80499E-02 33806 0.232E-01
RMM: 2 -0.692331111201E-01 0.12147E-01 -0.87850E-03 20812 0.641E-02 0.247E-01
RMM: 3 -0.603755301412E-01 0.88576E-02 -0.33615E-03 21272 0.312E-02 0.123E-01
RMM: 4 -0.548945848326E-01 0.54809E-02 -0.50879E-04 21542 0.133E-02 0.478E-02
RMM: 5 -0.527939435079E-01 0.21006E-02 -0.58689E-05 21212 0.487E-03 0.105E-02
RMM: 6 -0.529131844950E-01 -0.11924E-03 -0.33469E-06 22234 0.132E-03 0.487E-03
RMM: 7 -0.531719729071E-01 -0.25879E-03 -0.10426E-06 21757 0.662E-04 0.187E-03
RMM: 8 -0.532320765854E-01 -0.60104E-04 -0.34119E-07 22624 0.292E-04 0.162E-03
RMM: 9 -0.532557010327E-01 -0.23624E-04 -0.17185E-05 22422 0.174E-04 0.351E-04
RMM: 10 -0.532543113081E-01 0.13897E-05 -0.14887E-05 23252 0.115E-04 0.126E-04
first order change of Fermi-energy -1.418106573702893E-003
force on displaced ion 20 direction 3 : 17.599 -13.441 -44.439
Born effective charge ion 20 direction 3 : -0.059 0.047 0.028
Linear response progress:
Degree of freedom: 61/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.781691805246E-01 -0.78169E-01 0.54227E-03 33993 0.228E-01
RMM: 2 -0.646267635227E-01 0.13542E-01 -0.92325E-03 21077 0.655E-02 0.216E-01
RMM: 3 -0.577845161467E-01 0.68422E-02 -0.17077E-03 21256 0.242E-02 0.111E-01
RMM: 4 -0.524118645722E-01 0.53727E-02 -0.55006E-04 21590 0.136E-02 0.342E-02
RMM: 5 -0.515987571549E-01 0.81311E-03 -0.28557E-05 21815 0.370E-03 0.103E-02
RMM: 6 -0.517724306978E-01 -0.17367E-03 -0.27897E-06 22217 0.122E-03 0.411E-03
RMM: 7 -0.519790707586E-01 -0.20664E-03 0.19800E-07 22150 0.597E-04 0.196E-03
RMM: 8 -0.520386226502E-01 -0.59552E-04 0.77576E-07 22968 0.291E-04 0.163E-03
RMM: 9 -0.520841900236E-01 -0.45567E-04 0.62913E-07 22688 0.212E-04 0.315E-04
RMM: 10 -0.520815947328E-01 0.25953E-05 -0.34485E-06 24146 0.115E-04 0.159E-04
first order change of Fermi-energy -6.333439290356901E-003
force on displaced ion 21 direction 1 : -35.130 -13.337 15.873
Born effective charge ion 21 direction 1 : -0.315 -0.068 0.289
Linear response progress:
Degree of freedom: 62/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.987036780204E-01 -0.98704E-01 0.20296E-02 35495 0.251E-01
RMM: 2 -0.764236472468E-01 0.22280E-01 -0.11493E-02 20884 0.759E-02 0.262E-01
RMM: 3 -0.667004221394E-01 0.97232E-02 -0.38770E-03 21415 0.334E-02 0.131E-01
RMM: 4 -0.607297325992E-01 0.59707E-02 -0.52358E-04 21450 0.140E-02 0.529E-02
RMM: 5 -0.580861924118E-01 0.26435E-02 -0.76666E-05 21290 0.568E-03 0.135E-02
RMM: 6 -0.580326504679E-01 0.53542E-04 -0.46988E-06 22163 0.186E-03 0.953E-03
RMM: 7 -0.581127299723E-01 -0.80080E-04 0.10105E-06 21878 0.916E-04 0.526E-03
RMM: 8 -0.582818797079E-01 -0.16915E-03 0.37217E-06 21796 0.730E-04 0.865E-04
RMM: 9 -0.583080584754E-01 -0.26179E-04 -0.17142E-06 22817 0.198E-04 0.425E-04
RMM: 10 -0.583063250915E-01 0.17334E-05 -0.32789E-06 23634 0.124E-04 0.150E-04
first order change of Fermi-energy -4.111742641055294E-003
force on displaced ion 21 direction 2 : -13.337 -55.872 -19.229
Born effective charge ion 21 direction 2 : 0.038 -0.091 -0.091
Linear response progress:
Degree of freedom: 63/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.928756078454E-01 -0.92876E-01 0.19590E-02 35145 0.247E-01
RMM: 2 -0.729698887900E-01 0.19906E-01 -0.11779E-02 21122 0.757E-02 0.249E-01
RMM: 3 -0.641760058112E-01 0.87939E-02 -0.31240E-03 21275 0.310E-02 0.125E-01
RMM: 4 -0.587611357099E-01 0.54149E-02 -0.50229E-04 21634 0.140E-02 0.498E-02
RMM: 5 -0.565559152306E-01 0.22052E-02 -0.66305E-05 21451 0.533E-03 0.138E-02
RMM: 6 -0.564701442763E-01 0.85771E-04 -0.50518E-06 22086 0.154E-03 0.541E-03
RMM: 7 -0.566469513041E-01 -0.17681E-03 -0.16699E-06 22013 0.822E-04 0.469E-03
RMM: 8 -0.567057203273E-01 -0.58769E-04 -0.68008E-07 22391 0.426E-04 0.126E-03
RMM: 9 -0.567654539175E-01 -0.59734E-04 0.22388E-06 22361 0.251E-04 0.360E-04
RMM: 10 -0.567686815058E-01 -0.32276E-05 0.78090E-07 24134 0.107E-04 0.204E-04
first order change of Fermi-energy 3.477630057596715E-003
force on displaced ion 21 direction 3 : 15.871 -19.230 -49.835
Born effective charge ion 21 direction 3 : 0.427 -0.043 -0.519
Linear response progress:
Degree of freedom: 64/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.879014910888E-01 -0.87901E-01 0.21664E-02 35198 0.243E-01
RMM: 2 -0.711860753407E-01 0.16715E-01 -0.10227E-02 20961 0.707E-02 0.257E-01
RMM: 3 -0.618682294875E-01 0.93178E-02 -0.34911E-03 21321 0.322E-02 0.127E-01
RMM: 4 -0.563127122803E-01 0.55555E-02 -0.47042E-04 21519 0.136E-02 0.508E-02
RMM: 5 -0.540138205909E-01 0.22989E-02 -0.80153E-05 21279 0.539E-03 0.128E-02
RMM: 6 -0.540126093801E-01 0.12112E-05 -0.16440E-05 22224 0.153E-03 0.591E-03
first order change of Fermi-energy -8.223484912972534E-004
force on displaced ion 22 direction 1 : -45.513 -18.743 23.330
Born effective charge ion 22 direction 1 : -0.132 0.039 0.256
Linear response progress:
Degree of freedom: 65/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.927172338132E-01 -0.92717E-01 0.12360E-02 35021 0.245E-01
RMM: 2 -0.724714972616E-01 0.20246E-01 -0.11111E-02 20944 0.736E-02 0.239E-01
RMM: 3 -0.642665972903E-01 0.82049E-02 -0.28018E-03 21275 0.293E-02 0.122E-01
RMM: 4 -0.585160700789E-01 0.57505E-02 -0.56630E-04 21588 0.140E-02 0.439E-02
RMM: 5 -0.567415718839E-01 0.17745E-02 -0.46471E-05 21339 0.461E-03 0.129E-02
RMM: 6 -0.567859095801E-01 -0.44338E-04 -0.80101E-06 22152 0.176E-03 0.113E-02