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 51 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 42 x 40 x 40...
creating 32 CUFFT plans with grid size 42 x 40 x 40...
creating 32 CUFFT plans with grid size 42 x 40 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.801080342211E+03 0.80108E+03 -0.71754E+04 81705 0.111E+03
DAV: 2 -0.300326574194E+03 -0.11014E+04 -0.10635E+04102228 0.282E+02
DAV: 3 -0.387195617696E+03 -0.86869E+02 -0.86069E+02 93579 0.844E+01
DAV: 4 -0.389148270240E+03 -0.19527E+01 -0.19457E+01101157 0.135E+01
DAV: 5 -0.389205464311E+03 -0.57194E-01 -0.57137E-01101436 0.220E+00 0.314E+01
DAV: 6 -0.365510985543E+03 0.23694E+02 -0.42474E+01 91275 0.188E+01 0.170E+01
DAV: 7 -0.360716250197E+03 0.47947E+01 -0.13271E+01 96405 0.116E+01 0.789E+00
DAV: 8 -0.360312139712E+03 0.40411E+00 -0.20790E+00 96441 0.460E+00 0.318E+00
DAV: 9 -0.360304949354E+03 0.71904E-02 -0.31165E-01 94362 0.217E+00 0.931E-01
DAV: 10 -0.360306410162E+03 -0.14608E-02 -0.75680E-02 90897 0.107E+00 0.276E-01
DAV: 11 -0.360308564027E+03 -0.21539E-02 -0.12405E-02 91518 0.393E-01 0.158E-01
DAV: 12 -0.360309510118E+03 -0.94609E-03 -0.28116E-03 92922 0.223E-01 0.679E-02
DAV: 13 -0.360309475134E+03 0.34985E-04 -0.74558E-04 96360 0.115E-01 0.392E-02
DAV: 14 -0.360309430455E+03 0.44678E-04 -0.24833E-04 91365 0.622E-02 0.174E-02
DAV: 15 -0.360309423505E+03 0.69505E-05 -0.38908E-05 86739 0.254E-02
1 F= -.36030942E+03 E0= -.36030942E+03 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 -0.360309423463E+03 0.42040E-07 -0.12586E-05 90150 0.122E-02
DAV: 2 -0.360309423567E+03 -0.10435E-06 -0.10435E-06100482 0.328E-03
DAV: 3 -0.360309423569E+03 -0.17408E-08 -0.17487E-08 68955 0.417E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.865367680757E+03 -0.86537E+03 -0.10192E+03226942 0.101E+02
RMM: 2 -0.615470578636E+03 0.24990E+03 -0.11549E+02136492 0.312E+01
RMM: 3 -0.616931788095E+03 -0.14612E+01 -0.41680E+00140574 0.531E+00
RMM: 4 -0.617042752117E+03 -0.11096E+00 -0.15942E-01143497 0.105E+00
RMM: 5 -0.617046431062E+03 -0.36789E-02 -0.13484E-02144523 0.255E-01
RMM: 6 -0.617046850633E+03 -0.41957E-03 -0.17539E-03145297 0.772E-02
RMM: 7 -0.617046880806E+03 -0.30173E-04 -0.12210E-03148708 0.442E-02
RMM: 8 -0.617046884694E+03 -0.38880E-05 -0.11722E-03151424 0.382E-02
RMM: 9 -0.617046886791E+03 -0.20970E-05 -0.12058E-03152725 0.373E-02
RMM: 10 -0.617046890530E+03 -0.37391E-05 -0.11582E-03156998 0.371E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.780288601420E+03 -0.78029E+03 -0.45752E+02210837 0.101E+02
RMM: 2 -0.613602445559E+03 0.16669E+03 -0.94258E+01136704 0.276E+01
RMM: 3 -0.614713846665E+03 -0.11114E+01 -0.30379E+00141027 0.451E+00
RMM: 4 -0.614793397451E+03 -0.79551E-01 -0.13097E-01145887 0.933E-01
RMM: 5 -0.614796425530E+03 -0.30281E-02 -0.10899E-02145085 0.230E-01
RMM: 6 -0.614796770434E+03 -0.34490E-03 -0.14750E-03146872 0.711E-02
RMM: 7 -0.614796799029E+03 -0.28594E-04 -0.97555E-04149144 0.406E-02
RMM: 8 -0.614796802803E+03 -0.37749E-05 -0.93358E-04150611 0.346E-02
RMM: 9 -0.614796805108E+03 -0.23046E-05 -0.95762E-04152437 0.337E-02
RMM: 10 -0.614796809127E+03 -0.40190E-05 -0.95844E-04156336 0.335E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.785005204307E+03 -0.78501E+03 -0.37538E+02218550 0.102E+02
RMM: 2 -0.614310422886E+03 0.17069E+03 -0.10540E+02137027 0.293E+01
RMM: 3 -0.615864598784E+03 -0.15542E+01 -0.40466E+00140704 0.502E+00
RMM: 4 -0.615973218873E+03 -0.10862E+00 -0.17623E-01147059 0.103E+00
RMM: 5 -0.615977318820E+03 -0.40999E-02 -0.14593E-02146024 0.253E-01
RMM: 6 -0.615977767364E+03 -0.44854E-03 -0.17032E-03147607 0.762E-02
RMM: 7 -0.615977800952E+03 -0.33588E-04 -0.10740E-03149996 0.420E-02
RMM: 8 -0.615977805175E+03 -0.42231E-05 -0.10179E-03151643 0.356E-02
RMM: 9 -0.615977806591E+03 -0.14161E-05 -0.10189E-03153221 0.346E-02
RMM: 10 -0.615977808639E+03 -0.20477E-05 -0.10322E-03156822 0.344E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.509412037880E+01 -0.50941E+01 -0.27174E+01156169 0.454E+00
RMM: 2 -0.547410256198E+01 -0.37998E+00 -0.15909E-01138382 0.895E-01
RMM: 3 -0.547759532863E+01 -0.34928E-02 -0.65987E-03140918 0.132E-01
RMM: 4 -0.547781909802E+01 -0.22377E-03 -0.32108E-04142489 0.298E-02
RMM: 5 -0.547783040015E+01 -0.11302E-04 -0.32921E-05135458 0.783E-03
RMM: 6 -0.547783150876E+01 -0.11086E-05 -0.74002E-06120175 0.346E-03
change of polarisation eV/A/(eV/A) component 1 : 10.956 -2.914 -0.900
dielectric tensor component 1 : 4.768 -1.002 -0.310
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.378023500447E+01 -0.37802E+01 -0.17644E+01156656 0.409E+00
RMM: 2 -0.401835044103E+01 -0.23812E+00 -0.11601E-01138383 0.820E-01
RMM: 3 -0.402063662291E+01 -0.22862E-02 -0.40389E-03141058 0.118E-01
RMM: 4 -0.402076912148E+01 -0.13250E-03 -0.20471E-04142244 0.258E-02
RMM: 5 -0.402077577672E+01 -0.66552E-05 -0.20355E-05135477 0.654E-03
RMM: 6 -0.402077641445E+01 -0.63773E-06 -0.59141E-06118758 0.294E-03
change of polarisation eV/A/(eV/A) component 2 : -2.914 8.042 -2.239
dielectric tensor component 2 : -1.002 3.766 -0.770
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.402555758081E+01 -0.40256E+01 -0.18787E+01156695 0.437E+00
RMM: 2 -0.429931022404E+01 -0.27375E+00 -0.12573E-01138980 0.845E-01
RMM: 3 -0.430161236058E+01 -0.23021E-02 -0.42494E-03140954 0.118E-01
RMM: 4 -0.430174949602E+01 -0.13714E-03 -0.20379E-04142587 0.258E-02
RMM: 5 -0.430175614372E+01 -0.66477E-05 -0.19860E-05134865 0.663E-03
RMM: 6 -0.430175676548E+01 -0.62176E-06 -0.56196E-06120769 0.296E-03
change of polarisation eV/A/(eV/A) component 3 : -0.900 -2.240 8.604
dielectric tensor component 3 : -0.310 -0.770 3.959
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.509412037880E+01 -0.50941E+01 -0.27174E+01156169 0.454E+00
RMM: 2 -0.547410256198E+01 -0.37998E+00 -0.15909E-01138382 0.895E-01 0.514E+00
RMM: 3 -0.423444580760E+01 0.12397E+01 -0.26471E+00139536 0.332E+00 0.220E+00
RMM: 4 -0.411304103161E+01 0.12140E+00 -0.25416E-01141178 0.120E+00 0.110E+00
RMM: 5 -0.406374252083E+01 0.49299E-01 -0.98759E-02140594 0.641E-01 0.455E-01
RMM: 6 -0.406410837906E+01 -0.36586E-03 -0.18991E-02140961 0.313E-01 0.232E-01
RMM: 7 -0.406707908114E+01 -0.29707E-02 -0.28476E-03138796 0.140E-01 0.673E-02
RMM: 8 -0.406756952720E+01 -0.49045E-03 -0.25929E-04142907 0.446E-02 0.324E-02
RMM: 9 -0.406732968886E+01 0.23984E-03 -0.17099E-05142302 0.197E-02 0.128E-02
RMM: 10 -0.406715665777E+01 0.17303E-03 0.41174E-06145178 0.749E-03 0.569E-03
RMM: 11 -0.406704335995E+01 0.11330E-03 0.72570E-06144896 0.476E-03 0.207E-03
RMM: 12 -0.406701341187E+01 0.29948E-04 -0.64495E-06137555 0.280E-03 0.812E-04
RMM: 13 -0.406700307135E+01 0.10341E-04 0.32149E-06131423 0.244E-03 0.329E-04
RMM: 14 -0.406700199084E+01 0.10805E-05 0.17370E-06130188 0.234E-03 0.141E-04
change of polarisation eV/A/(eV/A) component 1 : 8.068 -2.558 -0.030
dielectric tensor component 1 : 3.775 -0.880 -0.010
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.378023500447E+01 -0.37802E+01 -0.17644E+01156656 0.409E+00
RMM: 2 -0.401835044103E+01 -0.23812E+00 -0.11601E-01138383 0.820E-01 0.383E+00
RMM: 3 -0.332005283374E+01 0.69830E+00 -0.11948E+00139608 0.225E+00 0.170E+00
RMM: 4 -0.324670113406E+01 0.73352E-01 -0.12146E-01141205 0.834E-01 0.855E-01
RMM: 5 -0.323349398518E+01 0.13207E-01 -0.58007E-02139124 0.527E-01 0.322E-01
RMM: 6 -0.323775770491E+01 -0.42637E-02 -0.63975E-03140688 0.182E-01 0.177E-01
RMM: 7 -0.324155217980E+01 -0.37945E-02 -0.20622E-03138786 0.110E-01 0.497E-02
RMM: 8 -0.324212506048E+01 -0.57288E-03 -0.32878E-04142215 0.367E-02 0.259E-02
RMM: 9 -0.324190857625E+01 0.21648E-03 -0.46819E-05142527 0.159E-02 0.896E-03
RMM: 10 -0.324175494217E+01 0.15363E-03 -0.67385E-06145974 0.554E-03 0.428E-03
RMM: 11 -0.324166395765E+01 0.90985E-04 -0.26709E-06139950 0.369E-03 0.139E-03
RMM: 12 -0.324164076964E+01 0.23188E-04 -0.63339E-06130663 0.238E-03 0.491E-04
RMM: 13 -0.324163032435E+01 0.10445E-04 -0.57857E-06129378 0.223E-03 0.194E-04
RMM: 14 -0.324162810915E+01 0.22152E-05 -0.76862E-06127565 0.214E-03 0.901E-05
change of polarisation eV/A/(eV/A) component 2 : -2.558 6.412 -1.531
dielectric tensor component 2 : -0.880 3.206 -0.526
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.402555758081E+01 -0.40256E+01 -0.18787E+01156695 0.437E+00
RMM: 2 -0.429931022404E+01 -0.27375E+00 -0.12573E-01138980 0.845E-01 0.543E+00
RMM: 3 -0.305268417425E+01 0.12466E+01 -0.32350E+00137675 0.371E+00 0.258E+00
RMM: 4 -0.293247251330E+01 0.12021E+00 -0.41963E-01139167 0.152E+00 0.103E+00
RMM: 5 -0.287720335001E+01 0.55269E-01 -0.11272E-01141626 0.698E-01 0.404E-01
RMM: 6 -0.287935495474E+01 -0.21516E-02 -0.18978E-02140267 0.302E-01 0.223E-01
RMM: 7 -0.288342904860E+01 -0.40741E-02 -0.30822E-03138171 0.136E-01 0.704E-02
RMM: 8 -0.288410864527E+01 -0.67960E-03 -0.47288E-04142302 0.480E-02 0.285E-02
RMM: 9 -0.288386559846E+01 0.24305E-03 -0.49838E-05143463 0.164E-02 0.147E-02
RMM: 10 -0.288352675887E+01 0.33884E-03 -0.27635E-05141730 0.979E-03 0.455E-03
RMM: 11 -0.288345375722E+01 0.73002E-04 -0.70052E-06145464 0.372E-03 0.193E-03
RMM: 12 -0.288340908377E+01 0.44673E-04 -0.24152E-06134807 0.248E-03 0.682E-04
RMM: 13 -0.288339913252E+01 0.99513E-05 -0.87378E-06123960 0.202E-03 0.331E-04
change of polarisation eV/A/(eV/A) component 3 : -0.030 -1.531 5.697
dielectric tensor component 3 : -0.010 -0.527 2.959
Linear response DOF= 153
Linear response progress:
Degree of freedom: 1/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143361373613E+00 -0.14336E+00 0.39986E-02224981 0.948E-01
RMM: 2 -0.124437597301E+00 0.18924E-01 -0.11187E-02134249 0.290E-01 0.242E-01
RMM: 3 -0.123107088049E+00 0.13305E-02 -0.26722E-03137311 0.111E-01 0.121E-01
RMM: 4 -0.122869740335E+00 0.23735E-03 -0.53657E-04139772 0.508E-02 0.474E-02
RMM: 5 -0.122837372964E+00 0.32367E-04 -0.47606E-05139868 0.169E-02 0.147E-02
RMM: 6 -0.122829153174E+00 0.82198E-05 -0.46421E-06140019 0.518E-03 0.481E-03
first order change of Fermi-energy 3.661978283781564E-002
force on displaced ion 1 direction 1 : -50.215 17.870 5.357
Born effective charge ion 1 direction 1 : -1.178 0.579 0.063
Linear response progress:
Degree of freedom: 2/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136384517801E+00 -0.13638E+00 0.28694E-02220386 0.888E-01
RMM: 2 -0.122991623494E+00 0.13393E-01 -0.92990E-03134676 0.258E-01 0.246E-01
RMM: 3 -0.121611253329E+00 0.13804E-02 -0.26987E-03138241 0.109E-01 0.122E-01
RMM: 4 -0.121367147510E+00 0.24411E-03 -0.42264E-04139961 0.470E-02 0.486E-02
RMM: 5 -0.121325282159E+00 0.41865E-04 -0.54988E-05138684 0.176E-02 0.133E-02
RMM: 6 -0.121316421556E+00 0.88606E-05 -0.32603E-06140764 0.456E-03 0.533E-03
first order change of Fermi-energy 2.392933012168030E-002
force on displaced ion 1 direction 2 : 17.848 -40.403 25.758
Born effective charge ion 1 direction 2 : 0.553 -0.141 -0.020
Linear response progress:
Degree of freedom: 3/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.147741494492E+00 -0.14774E+00 0.39443E-02226453 0.968E-01
RMM: 2 -0.127163034699E+00 0.20578E-01 -0.11505E-02133479 0.295E-01 0.259E-01
RMM: 3 -0.125583697270E+00 0.15793E-02 -0.32349E-03136910 0.119E-01 0.130E-01
RMM: 4 -0.125322814685E+00 0.26088E-03 -0.50724E-04139191 0.516E-02 0.531E-02
RMM: 5 -0.125285772374E+00 0.37042E-04 -0.63359E-05138556 0.192E-02 0.123E-02
RMM: 6 -0.125281085588E+00 0.46868E-05 -0.32476E-06141717 0.475E-03 0.525E-03
first order change of Fermi-energy 3.857381909344038E-002
force on displaced ion 1 direction 3 : 5.352 25.748 -56.063
Born effective charge ion 1 direction 3 : 0.131 -0.015 0.019
Linear response progress:
Degree of freedom: 4/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153892023658E+00 -0.15389E+00 0.32107E-02230088 0.998E-01
RMM: 2 -0.128696155015E+00 0.25196E-01 -0.12716E-02134059 0.314E-01 0.280E-01
RMM: 3 -0.126723736606E+00 0.19724E-02 -0.43561E-03136502 0.137E-01 0.136E-01
RMM: 4 -0.126466114496E+00 0.25762E-03 -0.45853E-04139070 0.514E-02 0.622E-02
RMM: 5 -0.126418994521E+00 0.47120E-04 -0.95538E-05137813 0.232E-02 0.151E-02
RMM: 6 -0.126414923584E+00 0.40709E-05 -0.47652E-06140931 0.568E-03 0.585E-03
first order change of Fermi-energy 4.404847503207132E-002
force on displaced ion 2 direction 1 : -62.647 16.329 14.361
Born effective charge ion 2 direction 1 : -0.182 0.232 -0.161
Linear response progress:
Degree of freedom: 5/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130968813900E+00 -0.13097E+00 0.51767E-03215972 0.837E-01
RMM: 2 -0.119541162751E+00 0.11428E-01 -0.78844E-03135411 0.233E-01 0.212E-01
RMM: 3 -0.118611589902E+00 0.92957E-03 -0.16044E-03137837 0.876E-02 0.107E-01
RMM: 4 -0.118398822201E+00 0.21277E-03 -0.39141E-04139030 0.439E-02 0.371E-02
RMM: 5 -0.118367333162E+00 0.31489E-04 -0.31554E-05139379 0.136E-02 0.119E-02
RMM: 6 -0.118355902435E+00 0.11431E-04 -0.29114E-06139182 0.410E-03 0.448E-03
RMM: 7 -0.118350154680E+00 0.57478E-05 -0.53333E-07141038 0.177E-03 0.128E-03
first order change of Fermi-energy -3.494541595859268E-002
force on displaced ion 2 direction 2 : 16.277 -30.900 14.064
Born effective charge ion 2 direction 2 : 0.183 -0.333 0.269
Linear response progress:
Degree of freedom: 6/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141952361651E+00 -0.14195E+00 0.26018E-02223211 0.924E-01
RMM: 2 -0.123905548351E+00 0.18047E-01 -0.10403E-02133999 0.275E-01 0.233E-01
RMM: 3 -0.122699218922E+00 0.12063E-02 -0.23625E-03136949 0.104E-01 0.118E-01
RMM: 4 -0.122462654699E+00 0.23656E-03 -0.51300E-04138254 0.496E-02 0.439E-02
RMM: 5 -0.122432244383E+00 0.30410E-04 -0.38183E-05139250 0.150E-02 0.104E-02
RMM: 6 -0.122425205090E+00 0.70393E-05 -0.21800E-06141057 0.361E-03 0.327E-03
first order change of Fermi-energy 2.079715279227345E-002
force on displaced ion 2 direction 3 : 14.352 14.124 -46.663
Born effective charge ion 2 direction 3 : -0.256 0.282 -0.311
Linear response progress:
Degree of freedom: 7/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145963640615E+00 -0.14596E+00 0.45681E-02222403 0.925E-01
RMM: 2 -0.125633470272E+00 0.20330E-01 -0.99788E-03134545 0.264E-01 0.256E-01
RMM: 3 -0.124083913032E+00 0.15496E-02 -0.32492E-03137871 0.116E-01 0.128E-01
RMM: 4 -0.123834972533E+00 0.24894E-03 -0.49777E-04138631 0.492E-02 0.518E-02
RMM: 5 -0.123799169991E+00 0.35803E-04 -0.59223E-05138672 0.183E-02 0.109E-02
RMM: 6 -0.123794904631E+00 0.42654E-05 -0.27505E-06142242 0.440E-03 0.464E-03
first order change of Fermi-energy -1.274240138773863E-002
force on displaced ion 3 direction 1 : -56.398 11.810 14.677
Born effective charge ion 3 direction 1 : -0.238 0.116 -0.129
Linear response progress:
Degree of freedom: 8/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128097872065E+00 -0.12810E+00 0.43912E-02205447 0.826E-01
RMM: 2 -0.119394078956E+00 0.87038E-02 -0.66255E-03132693 0.209E-01 0.220E-01
RMM: 3 -0.118366775244E+00 0.10273E-02 -0.19771E-03137195 0.911E-02 0.111E-01
RMM: 4 -0.118148884594E+00 0.21789E-03 -0.35677E-04138514 0.414E-02 0.414E-02
RMM: 5 -0.118106508262E+00 0.42376E-04 -0.38809E-05138920 0.146E-02 0.952E-03
RMM: 6 -0.118097404059E+00 0.91042E-05 -0.20500E-06142013 0.362E-03 0.399E-03
first order change of Fermi-energy -4.308503533838048E-002
force on displaced ion 3 direction 2 : 11.798 -32.410 19.633
Born effective charge ion 3 direction 2 : 0.210 -0.140 -0.081
Linear response progress:
Degree of freedom: 9/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138121855878E+00 -0.13812E+00 0.29468E-02211509 0.864E-01
RMM: 2 -0.122262100243E+00 0.15860E-01 -0.77633E-03132462 0.227E-01 0.232E-01
RMM: 3 -0.121275800700E+00 0.98630E-03 -0.19090E-03138587 0.895E-02 0.119E-01
RMM: 4 -0.121050975199E+00 0.22483E-03 -0.45636E-04138846 0.443E-02 0.396E-02
RMM: 5 -0.121023673132E+00 0.27302E-04 -0.28824E-05139471 0.125E-02 0.982E-03
RMM: 6 -0.121015936802E+00 0.77363E-05 -0.24863E-06141461 0.356E-03 0.303E-03
first order change of Fermi-energy -1.537169228268409E-002
force on displaced ion 3 direction 3 : 14.644 19.624 -50.769
Born effective charge ion 3 direction 3 : -0.182 -0.025 0.113
Linear response progress:
Degree of freedom: 10/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144865882804E+00 -0.14487E+00 0.59403E-02217949 0.927E-01
RMM: 2 -0.126588037978E+00 0.18278E-01 -0.92143E-03131822 0.255E-01 0.269E-01
RMM: 3 -0.124829528808E+00 0.17585E-02 -0.38833E-03136259 0.123E-01 0.132E-01
RMM: 4 -0.124585116965E+00 0.24441E-03 -0.42820E-04138377 0.457E-02 0.582E-02
RMM: 5 -0.124537264450E+00 0.47853E-04 -0.82884E-05138115 0.207E-02 0.111E-02
RMM: 6 -0.124532245932E+00 0.50185E-05 -0.30906E-06142094 0.462E-03 0.466E-03
first order change of Fermi-energy -5.132132963896474E-002
force on displaced ion 4 direction 1 : -55.829 15.289 13.630
Born effective charge ion 4 direction 1 : 0.112 0.055 -0.227
Linear response progress:
Degree of freedom: 11/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129857681603E+00 -0.12986E+00 0.58072E-02209170 0.833E-01
RMM: 2 -0.120657475301E+00 0.92002E-02 -0.71112E-03133429 0.215E-01 0.234E-01
RMM: 3 -0.119445123123E+00 0.12124E-02 -0.23642E-03137215 0.990E-02 0.118E-01
RMM: 4 -0.119214636253E+00 0.23049E-03 -0.38624E-04138516 0.428E-02 0.459E-02
RMM: 5 -0.119168036564E+00 0.46600E-04 -0.43239E-05139289 0.154E-02 0.101E-02
RMM: 6 -0.119158737658E+00 0.92989E-05 -0.22534E-06141876 0.382E-03 0.412E-03
first order change of Fermi-energy 5.957773186350823E-002
force on displaced ion 4 direction 2 : 15.275 -37.759 22.383
Born effective charge ion 4 direction 2 : -0.067 -0.033 0.122
Linear response progress:
Degree of freedom: 12/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140573058780E+00 -0.14057E+00 0.31470E-02218020 0.873E-01
RMM: 2 -0.123194834761E+00 0.17378E-01 -0.85433E-03134433 0.236E-01 0.245E-01
RMM: 3 -0.122092092244E+00 0.11027E-02 -0.21743E-03138105 0.954E-02 0.127E-01
RMM: 4 -0.121848494176E+00 0.24360E-03 -0.54227E-04138798 0.479E-02 0.418E-02
RMM: 5 -0.121821531077E+00 0.26963E-04 -0.29322E-05140289 0.129E-02 0.104E-02
RMM: 6 -0.121813576193E+00 0.79549E-05 -0.26659E-06141780 0.368E-03 0.290E-03
first order change of Fermi-energy -3.906587623242475E-003
force on displaced ion 4 direction 3 : 13.593 22.350 -55.279
Born effective charge ion 4 direction 3 : -0.046 -0.047 0.127
Linear response progress:
Degree of freedom: 13/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145610462752E+00 -0.14561E+00 0.54088E-02219246 0.913E-01
RMM: 2 -0.126886901373E+00 0.18724E-01 -0.91424E-03132047 0.249E-01 0.269E-01
RMM: 3 -0.125065060118E+00 0.18218E-02 -0.40699E-03134900 0.124E-01 0.131E-01
RMM: 4 -0.124825220036E+00 0.23984E-03 -0.44475E-04137864 0.468E-02 0.577E-02
RMM: 5 -0.124780287423E+00 0.44933E-04 -0.81047E-05138136 0.205E-02 0.109E-02
RMM: 6 -0.124776180751E+00 0.41067E-05 -0.28961E-06141856 0.444E-03 0.489E-03
first order change of Fermi-energy 3.971096241169314E-002
force on displaced ion 5 direction 1 : -57.297 17.697 9.774
Born effective charge ion 5 direction 1 : -0.390 0.078 0.194
Linear response progress:
Degree of freedom: 14/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130749023158E+00 -0.13075E+00 0.19961E-02201457 0.803E-01
RMM: 2 -0.119611460989E+00 0.11138E-01 -0.66454E-03132508 0.198E-01 0.219E-01
RMM: 3 -0.118798374700E+00 0.81309E-03 -0.13887E-03138821 0.757E-02 0.114E-01
RMM: 4 -0.118569328130E+00 0.22905E-03 -0.46239E-04136540 0.434E-02 0.320E-02
RMM: 5 -0.118543984237E+00 0.25344E-04 -0.19529E-05140901 0.104E-02 0.940E-03
RMM: 6 -0.118533179662E+00 0.10805E-04 -0.27972E-06141621 0.362E-03 0.260E-03
RMM: 7 -0.118530733060E+00 0.24466E-05 -0.35498E-07143136 0.132E-03 0.952E-04
first order change of Fermi-energy 2.768991308120805E-002
force on displaced ion 5 direction 2 : 17.628 -40.679 21.557
Born effective charge ion 5 direction 2 : -0.057 0.031 -0.087
Linear response progress:
Degree of freedom: 15/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139493108118E+00 -0.13949E+00 0.24362E-02211309 0.864E-01
RMM: 2 -0.123047580726E+00 0.16446E-01 -0.79918E-03132313 0.228E-01 0.242E-01
RMM: 3 -0.121809605401E+00 0.12380E-02 -0.24822E-03137611 0.996E-02 0.122E-01
RMM: 4 -0.121577082069E+00 0.23252E-03 -0.45142E-04138465 0.451E-02 0.456E-02
RMM: 5 -0.121542509004E+00 0.34573E-04 -0.44936E-05139296 0.153E-02 0.998E-03
RMM: 6 -0.121536209518E+00 0.62995E-05 -0.24329E-06141633 0.393E-03 0.401E-03
first order change of Fermi-energy 6.407644846954663E-002
force on displaced ion 5 direction 3 : 9.767 21.636 -48.041
Born effective charge ion 5 direction 3 : 0.038 -0.071 -0.116
Linear response progress:
Degree of freedom: 16/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141822655460E+00 -0.14182E+00 0.59144E-02221324 0.914E-01
RMM: 2 -0.122890800173E+00 0.18932E-01 -0.91512E-03132999 0.255E-01 0.236E-01
RMM: 3 -0.121723105511E+00 0.11677E-02 -0.26221E-03137020 0.105E-01 0.120E-01
RMM: 4 -0.121520009961E+00 0.20310E-03 -0.36479E-04137819 0.430E-02 0.500E-02
RMM: 5 -0.121483125263E+00 0.36885E-04 -0.54251E-05137598 0.173E-02 0.102E-02
RMM: 6 -0.121477609619E+00 0.55156E-05 -0.31520E-06142367 0.432E-03 0.361E-03
first order change of Fermi-energy 9.473092985046727E-002
force on displaced ion 6 direction 1 : -51.480 11.932 8.173
Born effective charge ion 6 direction 1 : 0.654 -0.295 0.026
Linear response progress:
Degree of freedom: 17/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128206851436E+00 -0.12821E+00 0.44502E-02211457 0.832E-01
RMM: 2 -0.118852517943E+00 0.93543E-02 -0.72596E-03133341 0.218E-01 0.218E-01
RMM: 3 -0.117834206479E+00 0.10183E-02 -0.21074E-03137384 0.940E-02 0.110E-01
RMM: 4 -0.117647094383E+00 0.18711E-03 -0.26580E-04139254 0.374E-02 0.458E-02
RMM: 5 -0.117597277479E+00 0.49817E-04 -0.46829E-05138008 0.160E-02 0.940E-03
RMM: 6 -0.117588367621E+00 0.89099E-05 -0.22148E-06142059 0.391E-03 0.395E-03
first order change of Fermi-energy 5.367592999218074E-002
force on displaced ion 6 direction 2 : 11.920 -34.093 18.739
Born effective charge ion 6 direction 2 : -0.239 0.077 -0.013
Linear response progress:
Degree of freedom: 18/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138313147632E+00 -0.13831E+00 0.66431E-02216734 0.910E-01
RMM: 2 -0.123570155160E+00 0.14743E-01 -0.84557E-03133213 0.249E-01 0.245E-01
RMM: 3 -0.122120480104E+00 0.14497E-02 -0.32376E-03136366 0.114E-01 0.120E-01
RMM: 4 -0.121922252022E+00 0.19823E-03 -0.30104E-04139532 0.404E-02 0.548E-02
RMM: 5 -0.121870872248E+00 0.51380E-04 -0.74269E-05136986 0.199E-02 0.985E-03
RMM: 6 -0.121865237457E+00 0.56348E-05 -0.25696E-06142644 0.442E-03 0.436E-03
first order change of Fermi-energy -7.845442097162425E-002
force on displaced ion 6 direction 3 : 8.167 18.752 -47.466
Born effective charge ion 6 direction 3 : -0.015 0.037 -0.041
Linear response progress:
Degree of freedom: 19/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.169771504278E+00 -0.16977E+00 -0.10302E-01230996 0.115E+00
RMM: 2 -0.120251838492E+00 0.49520E-01 -0.15747E-02135106 0.323E-01 0.279E-01
RMM: 3 -0.119293891601E+00 0.95795E-03 -0.18297E-03135131 0.102E-01 0.152E-01
RMM: 4 -0.119007966501E+00 0.28593E-03 -0.30697E-04137234 0.438E-02 0.599E-02
RMM: 5 -0.118961804104E+00 0.46162E-04 -0.89587E-05136342 0.242E-02 0.127E-02
RMM: 6 -0.118955982067E+00 0.58220E-05 -0.54307E-06143081 0.525E-03 0.622E-03
first order change of Fermi-energy -0.118872455547053
force on displaced ion 7 direction 1 : -64.107 9.634 29.105
Born effective charge ion 7 direction 1 : 2.429 -0.683 -0.379
Linear response progress:
Degree of freedom: 20/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120838287533E+00 -0.12084E+00 0.72875E-02217221 0.931E-01
RMM: 2 -0.109655498514E+00 0.11183E-01 -0.84402E-03138138 0.245E-01 0.196E-01
RMM: 3 -0.109243447004E+00 0.41205E-03 -0.70018E-04139016 0.626E-02 0.112E-01
RMM: 4 -0.109055714337E+00 0.18773E-03 -0.19868E-04137520 0.356E-02 0.376E-02
RMM: 5 -0.109006070802E+00 0.49644E-04 -0.26732E-05139918 0.124E-02 0.109E-02
RMM: 6 -0.108992729303E+00 0.13341E-04 -0.35485E-06141095 0.468E-03 0.418E-03
RMM: 7 -0.108987049766E+00 0.56795E-05 -0.68542E-07139866 0.213E-03 0.136E-03
first order change of Fermi-energy 7.217230534234953E-002
force on displaced ion 7 direction 2 : 9.595 -30.217 10.270
Born effective charge ion 7 direction 2 : -0.655 1.264 -0.518
Linear response progress:
Degree of freedom: 21/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158293102858E+00 -0.15829E+00 0.58901E-02228354 0.121E+00
RMM: 2 -0.117656213466E+00 0.40637E-01 -0.15642E-02134551 0.326E-01 0.289E-01
RMM: 3 -0.116528365885E+00 0.11278E-02 -0.12953E-03135939 0.892E-02 0.160E-01
RMM: 4 -0.116098625176E+00 0.42974E-03 -0.59264E-04137601 0.606E-02 0.410E-02
RMM: 5 -0.116078395210E+00 0.20230E-04 -0.58930E-05139136 0.191E-02 0.154E-02
RMM: 6 -0.116072581202E+00 0.58140E-05 -0.91660E-06139244 0.729E-03 0.572E-03
first order change of Fermi-energy -5.039708184373937E-002
force on displaced ion 7 direction 3 : 29.063 10.262 -64.155
Born effective charge ion 7 direction 3 : -0.708 -0.469 1.616
Linear response progress:
Degree of freedom: 22/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136357235485E+00 -0.13636E+00 0.78484E-02226826 0.107E+00
RMM: 2 -0.112552305662E+00 0.23805E-01 -0.13929E-02137167 0.313E-01 0.210E-01
RMM: 3 -0.112006521050E+00 0.54578E-03 -0.11317E-03137730 0.777E-02 0.119E-01
RMM: 4 -0.111808203748E+00 0.19832E-03 -0.27198E-04138764 0.414E-02 0.447E-02
RMM: 5 -0.111764803900E+00 0.43400E-04 -0.39829E-05138056 0.152E-02 0.136E-02
RMM: 6 -0.111756904013E+00 0.78999E-05 -0.57632E-06140510 0.601E-03 0.537E-03
first order change of Fermi-energy -0.152278324596800
force on displaced ion 8 direction 1 : -39.832 6.242 9.199
Born effective charge ion 8 direction 1 : 1.531 -0.268 -0.571
Linear response progress:
Degree of freedom: 23/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131178719075E+00 -0.13118E+00 0.23648E-02226927 0.980E-01
RMM: 2 -0.112128663730E+00 0.19050E-01 -0.90677E-03136620 0.256E-01 0.229E-01
RMM: 3 -0.111642982089E+00 0.48568E-03 -0.10714E-03138393 0.803E-02 0.127E-01
RMM: 4 -0.111435469286E+00 0.20751E-03 -0.18689E-04138307 0.346E-02 0.507E-02
RMM: 5 -0.111374280542E+00 0.61189E-04 -0.55858E-05136534 0.192E-02 0.104E-02
RMM: 6 -0.111362245935E+00 0.12035E-04 -0.31552E-06142297 0.434E-03 0.472E-03
RMM: 7 -0.111355956920E+00 0.62890E-05 -0.11104E-06137828 0.268E-03 0.149E-03
first order change of Fermi-energy 2.480166926651650E-002
force on displaced ion 8 direction 2 : 6.208 -38.689 29.448
Born effective charge ion 8 direction 2 : -0.596 1.302 -0.790
Linear response progress:
Degree of freedom: 24/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.189627715337E+00 -0.18963E+00 -0.16854E-01228950 0.126E+00
RMM: 2 -0.121476802911E+00 0.68151E-01 -0.18956E-02133664 0.338E-01 0.320E-01
RMM: 3 -0.120208421355E+00 0.12684E-02 -0.18078E-03135510 0.104E-01 0.175E-01
RMM: 4 -0.119737847545E+00 0.47057E-03 -0.56127E-04137694 0.597E-02 0.513E-02
RMM: 5 -0.119710641486E+00 0.27206E-04 -0.89676E-05139067 0.242E-02 0.153E-02
RMM: 6 -0.119706499059E+00 0.41424E-05 -0.82453E-06140388 0.692E-03 0.676E-03
first order change of Fermi-energy 4.692657967651503E-002
force on displaced ion 8 direction 3 : 9.230 29.450 -77.342
Born effective charge ion 8 direction 3 : -0.195 -1.136 2.295
Linear response progress:
Degree of freedom: 25/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142092416632E+00 -0.14209E+00 0.60777E-02220952 0.914E-01
RMM: 2 -0.122945208086E+00 0.19147E-01 -0.92445E-03132938 0.257E-01 0.238E-01
RMM: 3 -0.121751938420E+00 0.11933E-02 -0.27195E-03135767 0.107E-01 0.122E-01
RMM: 4 -0.121547317716E+00 0.20462E-03 -0.36331E-04137581 0.432E-02 0.509E-02
RMM: 5 -0.121509235383E+00 0.38082E-04 -0.56562E-05135033 0.178E-02 0.102E-02
RMM: 6 -0.121503513071E+00 0.57223E-05 -0.29745E-06141066 0.443E-03 0.347E-03
first order change of Fermi-energy -6.090614130940808E-002
force on displaced ion 9 direction 1 : -51.515 13.713 7.225
Born effective charge ion 9 direction 1 : 0.634 -0.299 -0.053
Linear response progress:
Degree of freedom: 26/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121710171877E+00 -0.12171E+00 0.28570E-02196394 0.776E-01
RMM: 2 -0.115805090566E+00 0.59051E-02 -0.59621E-03134123 0.191E-01 0.194E-01
RMM: 3 -0.115129043508E+00 0.67605E-03 -0.11781E-03131097 0.739E-02 0.101E-01
RMM: 4 -0.114938023470E+00 0.19102E-03 -0.29512E-04132753 0.386E-02 0.329E-02
RMM: 5 -0.114900915067E+00 0.37108E-04 -0.23663E-05136417 0.122E-02 0.868E-03
RMM: 6 -0.114888526637E+00 0.12388E-04 -0.23281E-06138350 0.364E-03 0.296E-03
RMM: 7 -0.114883535275E+00 0.49914E-05 -0.48215E-07138366 0.164E-03 0.711E-04
first order change of Fermi-energy 1.372931144977829E-002
force on displaced ion 9 direction 2 : 13.668 -26.906 13.177
Born effective charge ion 9 direction 2 : -0.075 0.005 0.114
Linear response progress:
Degree of freedom: 27/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145609493628E+00 -0.14561E+00 0.80701E-02219908 0.960E-01
RMM: 2 -0.126974541975E+00 0.18635E-01 -0.97224E-03132063 0.274E-01 0.266E-01
RMM: 3 -0.125185001232E+00 0.17895E-02 -0.41626E-03134152 0.130E-01 0.129E-01
RMM: 4 -0.124978009171E+00 0.20699E-03 -0.34075E-04137330 0.441E-02 0.606E-02
RMM: 5 -0.124926310809E+00 0.51698E-04 -0.90861E-05133028 0.225E-02 0.105E-02
RMM: 6 -0.124922673150E+00 0.36377E-05 -0.37344E-06141209 0.488E-03 0.473E-03
first order change of Fermi-energy 0.169040880622734
force on displaced ion 9 direction 3 : 7.222 13.204 -56.058
Born effective charge ion 9 direction 3 : -0.079 0.132 -0.127
Linear response progress:
Degree of freedom: 28/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145857684189E+00 -0.14586E+00 0.45535E-02220148 0.931E-01
RMM: 2 -0.126171143019E+00 0.19687E-01 -0.10313E-02134020 0.265E-01 0.261E-01
RMM: 3 -0.124553812465E+00 0.16173E-02 -0.34745E-03137767 0.121E-01 0.129E-01
RMM: 4 -0.124301365210E+00 0.25245E-03 -0.53191E-04138670 0.511E-02 0.531E-02
RMM: 5 -0.124263999175E+00 0.37366E-04 -0.61587E-05137859 0.187E-02 0.115E-02
RMM: 6 -0.124259291305E+00 0.47079E-05 -0.33222E-06141827 0.473E-03 0.491E-03
first order change of Fermi-energy -6.410125708172787E-002
force on displaced ion 10 direction 1 : -57.889 19.473 10.438
Born effective charge ion 10 direction 1 : -0.192 0.054 0.021
Linear response progress:
Degree of freedom: 29/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122748539020E+00 -0.12275E+00 0.36425E-02200703 0.784E-01
RMM: 2 -0.117280313432E+00 0.54682E-02 -0.60515E-03132346 0.192E-01 0.219E-01
RMM: 3 -0.116296482533E+00 0.98383E-03 -0.17387E-03135608 0.875E-02 0.111E-01
RMM: 4 -0.116065263218E+00 0.23122E-03 -0.37010E-04135595 0.428E-02 0.387E-02
RMM: 5 -0.116021789871E+00 0.43473E-04 -0.32996E-05137412 0.138E-02 0.998E-03
RMM: 6 -0.116010465970E+00 0.11324E-04 -0.20781E-06140401 0.370E-03 0.430E-03
RMM: 7 -0.116003192728E+00 0.72732E-05 -0.57918E-07136900 0.193E-03 0.868E-04
first order change of Fermi-energy 4.416266699585059E-002
force on displaced ion 10 direction 2 : 19.407 -25.906 10.342
Born effective charge ion 10 direction 2 : -0.044 0.045 -0.051
Linear response progress:
Degree of freedom: 30/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149913715644E+00 -0.14991E+00 0.74320E-03217997 0.915E-01
RMM: 2 -0.126260581452E+00 0.23653E-01 -0.97128E-03134927 0.255E-01 0.253E-01
RMM: 3 -0.125061440657E+00 0.11991E-02 -0.25351E-03138001 0.102E-01 0.130E-01
RMM: 4 -0.124815227342E+00 0.24621E-03 -0.56355E-04136710 0.492E-02 0.454E-02
RMM: 5 -0.124792700966E+00 0.22526E-04 -0.42909E-05138136 0.150E-02 0.106E-02
RMM: 6 -0.124788402099E+00 0.42989E-05 -0.30458E-06141494 0.405E-03 0.346E-03
first order change of Fermi-energy 1.844822580420735E-002
force on displaced ion 10 direction 3 : 10.413 10.371 -62.700
Born effective charge ion 10 direction 3 : -0.222 0.054 0.015
Linear response progress:
Degree of freedom: 31/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154009660857E+00 -0.15401E+00 0.37569E-02230070 0.102E+00
RMM: 2 -0.129505347126E+00 0.24504E-01 -0.13047E-02132992 0.321E-01 0.289E-01
RMM: 3 -0.127418519149E+00 0.20868E-02 -0.47334E-03135657 0.143E-01 0.140E-01
RMM: 4 -0.127144369091E+00 0.27415E-03 -0.49881E-04138952 0.538E-02 0.636E-02
RMM: 5 -0.127095032519E+00 0.49337E-04 -0.99334E-05137058 0.240E-02 0.152E-02
RMM: 6 -0.127090685949E+00 0.43466E-05 -0.49968E-06140420 0.596E-03 0.597E-03
first order change of Fermi-energy 0.103278562215214
force on displaced ion 11 direction 1 : -64.026 23.718 9.608
Born effective charge ion 11 direction 1 : -0.199 0.230 -0.289
Linear response progress:
Degree of freedom: 32/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129046732254E+00 -0.12905E+00 -0.24619E-03211637 0.826E-01
RMM: 2 -0.119406693941E+00 0.96400E-02 -0.72157E-03134941 0.220E-01 0.216E-01
RMM: 3 -0.118442042332E+00 0.96465E-03 -0.16360E-03137714 0.885E-02 0.109E-01
RMM: 4 -0.118220649219E+00 0.22139E-03 -0.36943E-04137646 0.441E-02 0.380E-02
RMM: 5 -0.118186021385E+00 0.34628E-04 -0.37072E-05139895 0.148E-02 0.118E-02
RMM: 6 -0.118174180925E+00 0.11840E-04 -0.27438E-06139756 0.412E-03 0.475E-03
RMM: 7 -0.118166940370E+00 0.72406E-05 -0.66613E-07140190 0.200E-03 0.106E-03
first order change of Fermi-energy -8.421327024041303E-002
force on displaced ion 11 direction 2 : 23.652 -27.323 7.404
Born effective charge ion 11 direction 2 : 0.222 -0.292 0.320
Linear response progress:
Degree of freedom: 33/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.148892357810E+00 -0.14889E+00 0.37298E-02225965 0.989E-01
RMM: 2 -0.126308105931E+00 0.22584E-01 -0.12684E-02132779 0.310E-01 0.245E-01
RMM: 3 -0.124960246847E+00 0.13479E-02 -0.27639E-03136725 0.115E-01 0.125E-01
RMM: 4 -0.124705577830E+00 0.25467E-03 -0.61730E-04138162 0.549E-02 0.467E-02
RMM: 5 -0.124676766397E+00 0.28811E-04 -0.43852E-05139668 0.164E-02 0.109E-02
RMM: 6 -0.124671043752E+00 0.57226E-05 -0.21851E-06142278 0.378E-03 0.329E-03
first order change of Fermi-energy 3.628883673598149E-002
force on displaced ion 11 direction 3 : 9.609 7.440 -56.046
Born effective charge ion 11 direction 3 : -0.363 0.274 -0.471
Linear response progress:
Degree of freedom: 34/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145221632236E+00 -0.14522E+00 0.38508E-02218240 0.938E-01
RMM: 2 -0.125694807355E+00 0.19527E-01 -0.87880E-03131945 0.253E-01 0.261E-01
RMM: 3 -0.123991697689E+00 0.17031E-02 -0.36728E-03134430 0.122E-01 0.127E-01
RMM: 4 -0.123758061963E+00 0.23364E-03 -0.41649E-04137272 0.464E-02 0.559E-02
RMM: 5 -0.123712609610E+00 0.45452E-04 -0.76915E-05135677 0.205E-02 0.106E-02
RMM: 6 -0.123708027849E+00 0.45818E-05 -0.26756E-06141403 0.432E-03 0.473E-03
first order change of Fermi-energy 0.113164754934297
force on displaced ion 12 direction 1 : -52.710 18.833 4.736
Born effective charge ion 12 direction 1 : -0.441 0.261 0.129
Linear response progress:
Degree of freedom: 35/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124562340046E+00 -0.12456E+00 0.14018E-02192644 0.786E-01
RMM: 2 -0.116945145125E+00 0.76172E-02 -0.58021E-03131567 0.185E-01 0.207E-01
RMM: 3 -0.116199975942E+00 0.74517E-03 -0.12349E-03134205 0.750E-02 0.107E-01
RMM: 4 -0.115986295852E+00 0.21368E-03 -0.36204E-04132735 0.414E-02 0.318E-02
RMM: 5 -0.115954677458E+00 0.31618E-04 -0.22016E-05137603 0.114E-02 0.913E-03
RMM: 6 -0.115941319921E+00 0.13358E-04 -0.28136E-06138407 0.379E-03 0.265E-03
RMM: 7 -0.115937658905E+00 0.36610E-05 -0.35597E-07140658 0.138E-03 0.824E-04
first order change of Fermi-energy -6.202097658895012E-002
force on displaced ion 12 direction 2 : 18.770 -30.357 16.691
Born effective charge ion 12 direction 2 : -0.016 -0.138 -0.135
Linear response progress:
Degree of freedom: 36/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144749574583E+00 -0.14475E+00 0.38938E-02212706 0.927E-01
RMM: 2 -0.125205753899E+00 0.19544E-01 -0.90983E-03134251 0.250E-01 0.248E-01
RMM: 3 -0.123963354079E+00 0.12424E-02 -0.25841E-03137361 0.103E-01 0.126E-01
RMM: 4 -0.123728531331E+00 0.23482E-03 -0.49434E-04137251 0.477E-02 0.464E-02
RMM: 5 -0.123701173314E+00 0.27358E-04 -0.44422E-05137933 0.157E-02 0.979E-03
RMM: 6 -0.123696862493E+00 0.43108E-05 -0.27815E-06141410 0.411E-03 0.371E-03
first order change of Fermi-energy -9.440223932545289E-002
force on displaced ion 12 direction 3 : 4.738 16.761 -59.092
Born effective charge ion 12 direction 3 : 0.195 -0.158 0.086
Linear response progress:
Degree of freedom: 37/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142730846955E+00 -0.14273E+00 0.47850E-02217575 0.926E-01
RMM: 2 -0.124991973315E+00 0.17739E-01 -0.83144E-03130588 0.248E-01 0.257E-01
RMM: 3 -0.123424653789E+00 0.15673E-02 -0.33342E-03135407 0.117E-01 0.127E-01
RMM: 4 -0.123193885590E+00 0.23077E-03 -0.38919E-04136967 0.444E-02 0.550E-02
RMM: 5 -0.123148495821E+00 0.45390E-04 -0.75449E-05136716 0.202E-02 0.106E-02
RMM: 6 -0.123143099149E+00 0.53967E-05 -0.29657E-06141347 0.454E-03 0.452E-03
first order change of Fermi-energy -1.127661504584654E-002
force on displaced ion 13 direction 1 : -51.408 17.211 10.181
Born effective charge ion 13 direction 1 : 0.132 -0.125 -0.277
Linear response progress:
Degree of freedom: 38/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122913465937E+00 -0.12291E+00 0.58813E-02201213 0.810E-01
RMM: 2 -0.117995453511E+00 0.49180E-02 -0.59833E-03132318 0.200E-01 0.216E-01
RMM: 3 -0.116996105070E+00 0.99935E-03 -0.18005E-03136725 0.889E-02 0.110E-01
RMM: 4 -0.116778333301E+00 0.21777E-03 -0.32722E-04137693 0.405E-02 0.409E-02
RMM: 5 -0.116732753449E+00 0.45580E-04 -0.37187E-05138768 0.145E-02 0.974E-03
RMM: 6 -0.116722304943E+00 0.10449E-04 -0.20774E-06141472 0.371E-03 0.414E-03
RMM: 7 -0.116715746000E+00 0.65589E-05 -0.53442E-07138334 0.180E-03 0.885E-04
first order change of Fermi-energy 7.754544059607182E-003
force on displaced ion 13 direction 2 : 17.173 -28.591 14.813
Born effective charge ion 13 direction 2 : -0.191 -0.015 0.097
Linear response progress:
Degree of freedom: 39/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146368991330E+00 -0.14637E+00 0.33278E-02220021 0.925E-01
RMM: 2 -0.125113463702E+00 0.21256E-01 -0.93979E-03132584 0.258E-01 0.251E-01
RMM: 3 -0.123895743539E+00 0.12177E-02 -0.24330E-03137476 0.103E-01 0.129E-01
RMM: 4 -0.123655317269E+00 0.24043E-03 -0.53890E-04137881 0.496E-02 0.451E-02
RMM: 5 -0.123630884741E+00 0.24433E-04 -0.35626E-05139488 0.145E-02 0.105E-02
RMM: 6 -0.123625665685E+00 0.52191E-05 -0.27879E-06141151 0.408E-03 0.361E-03
first order change of Fermi-energy -7.475168762604012E-002
force on displaced ion 13 direction 3 : 10.173 14.845 -63.507
Born effective charge ion 13 direction 3 : -0.007 -0.135 0.137
Linear response progress:
Degree of freedom: 40/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142380761016E+00 -0.14238E+00 0.30824E-02227272 0.939E-01
RMM: 2 -0.123713651338E+00 0.18667E-01 -0.11288E-02134782 0.289E-01 0.236E-01
RMM: 3 -0.122490759691E+00 0.12229E-02 -0.24444E-03136941 0.108E-01 0.119E-01
RMM: 4 -0.122256787700E+00 0.23397E-03 -0.53865E-04139152 0.513E-02 0.447E-02
RMM: 5 -0.122226782386E+00 0.30005E-04 -0.41387E-05140126 0.162E-02 0.135E-02
RMM: 6 -0.122218970543E+00 0.78118E-05 -0.40765E-06140776 0.487E-03 0.456E-03
first order change of Fermi-energy 7.903417355093478E-002
force on displaced ion 14 direction 1 : -46.870 18.305 3.108
Born effective charge ion 14 direction 1 : -1.079 0.523 0.068
Linear response progress:
Degree of freedom: 41/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131184147956E+00 -0.13118E+00 0.94683E-03218896 0.853E-01
RMM: 2 -0.120157283221E+00 0.11027E-01 -0.81284E-03134665 0.238E-01 0.225E-01
RMM: 3 -0.119055649239E+00 0.11016E-02 -0.19885E-03138557 0.970E-02 0.112E-01
RMM: 4 -0.118830742442E+00 0.22491E-03 -0.38243E-04139045 0.448E-02 0.415E-02
RMM: 5 -0.118793737589E+00 0.37005E-04 -0.41565E-05139696 0.157E-02 0.122E-02
RMM: 6 -0.118783176639E+00 0.10561E-04 -0.29510E-06140155 0.429E-03 0.492E-03
RMM: 7 -0.118776731510E+00 0.64451E-05 -0.65815E-07140288 0.201E-03 0.119E-03
first order change of Fermi-energy -9.441995200201725E-002
force on displaced ion 14 direction 2 : 18.225 -30.210 17.776
Born effective charge ion 14 direction 2 : 0.763 -0.434 -0.011
Linear response progress:
Degree of freedom: 42/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156870976269E+00 -0.15687E+00 0.31338E-02228882 0.103E+00
RMM: 2 -0.129920675170E+00 0.26950E-01 -0.13064E-02133021 0.323E-01 0.275E-01
RMM: 3 -0.128086078002E+00 0.18346E-02 -0.39458E-03135813 0.134E-01 0.138E-01
RMM: 4 -0.127805745813E+00 0.28033E-03 -0.53496E-04138034 0.552E-02 0.593E-02
RMM: 5 -0.127766445696E+00 0.39300E-04 -0.82925E-05138268 0.223E-02 0.143E-02
RMM: 6 -0.127762908226E+00 0.35375E-05 -0.43755E-06140466 0.559E-03 0.569E-03
first order change of Fermi-energy 7.033170846019177E-002
force on displaced ion 14 direction 3 : 3.118 17.787 -66.135
Born effective charge ion 14 direction 3 : -0.028 -0.001 0.088
Linear response progress:
Degree of freedom: 43/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.173232819879E+00 -0.17323E+00 -0.13068E-01230706 0.118E+00
RMM: 2 -0.120185300140E+00 0.53048E-01 -0.14399E-02136648 0.328E-01 0.283E-01
RMM: 3 -0.119420630597E+00 0.76467E-03 -0.18330E-03135564 0.106E-01 0.154E-01
RMM: 4 -0.119133519640E+00 0.28711E-03 -0.32648E-04137060 0.456E-02 0.605E-02
RMM: 5 -0.119091395026E+00 0.42125E-04 -0.95142E-05135639 0.254E-02 0.130E-02
RMM: 6 -0.119087217035E+00 0.41780E-05 -0.47034E-06141915 0.548E-03 0.609E-03
first order change of Fermi-energy 0.129429463839326
force on displaced ion 15 direction 1 : -64.540 18.473 26.472
Born effective charge ion 15 direction 1 : 2.132 -0.537 -0.568
Linear response progress:
Degree of freedom: 44/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118888262467E+00 -0.11889E+00 0.60420E-02211952 0.915E-01
RMM: 2 -0.110013026170E+00 0.88752E-02 -0.70085E-03137603 0.230E-01 0.189E-01
RMM: 3 -0.109685167913E+00 0.32786E-03 -0.61507E-04138824 0.621E-02 0.108E-01
RMM: 4 -0.109515858975E+00 0.16931E-03 -0.15010E-04137695 0.318E-02 0.357E-02
RMM: 5 -0.109469155543E+00 0.46703E-04 -0.25228E-05138907 0.128E-02 0.920E-03
RMM: 6 -0.109455984164E+00 0.13171E-04 -0.23324E-06142826 0.378E-03 0.366E-03
RMM: 7 -0.109449464596E+00 0.65196E-05 -0.64880E-07141139 0.203E-03 0.106E-03
first order change of Fermi-energy 0.179060642622109
force on displaced ion 15 direction 2 : 18.434 -28.493 -1.313
Born effective charge ion 15 direction 2 : -1.037 1.224 -0.287
Linear response progress:
Degree of freedom: 45/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157354147553E+00 -0.15735E+00 0.68713E-02228127 0.125E+00
RMM: 2 -0.116791640347E+00 0.40563E-01 -0.15017E-02135932 0.354E-01 0.278E-01
RMM: 3 -0.115858757839E+00 0.93288E-03 -0.14123E-03138277 0.937E-02 0.154E-01
RMM: 4 -0.115504855579E+00 0.35390E-03 -0.52106E-04137086 0.593E-02 0.447E-02
RMM: 5 -0.115479404950E+00 0.25451E-04 -0.60514E-05139909 0.197E-02 0.144E-02
RMM: 6 -0.115475920481E+00 0.34845E-05 -0.77033E-06139402 0.680E-03 0.598E-03
first order change of Fermi-energy -0.647284458823083
force on displaced ion 15 direction 3 : 26.431 -1.292 -57.675
Born effective charge ion 15 direction 3 : 0.046 -0.615 2.027
Linear response progress:
Degree of freedom: 46/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135331469972E+00 -0.13533E+00 0.62334E-02225418 0.108E+00
RMM: 2 -0.112599222189E+00 0.22732E-01 -0.12971E-02136704 0.313E-01 0.209E-01
RMM: 3 -0.112070878552E+00 0.52834E-03 -0.11716E-03139176 0.813E-02 0.118E-01
RMM: 4 -0.111901339292E+00 0.16954E-03 -0.25417E-04139113 0.422E-02 0.477E-02
RMM: 5 -0.111854260242E+00 0.47079E-04 -0.43203E-05138592 0.162E-02 0.139E-02
RMM: 6 -0.111844090633E+00 0.10170E-04 -0.57006E-06140437 0.618E-03 0.485E-03
RMM: 7 -0.111840938804E+00 0.31518E-05 -0.89734E-07140443 0.241E-03 0.166E-03
first order change of Fermi-energy -0.483047382370638
force on displaced ion 16 direction 1 : -37.252 11.152 4.608
Born effective charge ion 16 direction 1 : 1.992 -1.072 -0.167
Linear response progress:
Degree of freedom: 47/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116843512073E+00 -0.11684E+00 0.57326E-02211108 0.916E-01
RMM: 2 -0.108939449431E+00 0.79041E-02 -0.70549E-03135670 0.234E-01 0.187E-01
RMM: 3 -0.108621905889E+00 0.31754E-03 -0.53102E-04139126 0.583E-02 0.107E-01
RMM: 4 -0.108443392607E+00 0.17851E-03 -0.14787E-04137181 0.326E-02 0.287E-02
RMM: 5 -0.108400973790E+00 0.42419E-04 -0.14505E-05140957 0.980E-03 0.811E-03
RMM: 6 -0.108389811194E+00 0.11163E-04 -0.21215E-06142360 0.358E-03 0.343E-03
RMM: 7 -0.108383597112E+00 0.62141E-05 -0.65110E-07140765 0.200E-03 0.978E-04
first order change of Fermi-energy 0.111213384692260
force on displaced ion 16 direction 2 : 11.154 -26.738 7.500
Born effective charge ion 16 direction 2 : -0.757 0.830 -0.147
Linear response progress:
Degree of freedom: 48/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.209672034875E+00 -0.20967E+00 -0.21742E-01222280 0.138E+00
RMM: 2 -0.126024471572E+00 0.83648E-01 -0.19656E-02132197 0.380E-01 0.343E-01
RMM: 3 -0.124808593851E+00 0.12159E-02 -0.21653E-03134060 0.120E-01 0.186E-01
RMM: 4 -0.124321900327E+00 0.48669E-03 -0.63830E-04136828 0.652E-02 0.567E-02
RMM: 5 -0.124299179634E+00 0.22721E-04 -0.10694E-04137874 0.270E-02 0.155E-02
RMM: 6 -0.124298331326E+00 0.84831E-06 -0.95277E-06142917 0.709E-03 0.743E-03
first order change of Fermi-energy 0.294840756277159
force on displaced ion 16 direction 3 : 4.623 7.494 -91.286
Born effective charge ion 16 direction 3 : -0.392 0.252 2.044
Linear response progress:
Degree of freedom: 49/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.147331922065E+00 -0.14733E+00 0.84535E-02229849 0.108E+00
RMM: 2 -0.124427109540E+00 0.22905E-01 -0.13527E-02135161 0.341E-01 0.262E-01
RMM: 3 -0.123041149857E+00 0.13860E-02 -0.31398E-03137570 0.121E-01 0.133E-01
RMM: 4 -0.122806864972E+00 0.23428E-03 -0.40426E-04138887 0.487E-02 0.564E-02
RMM: 5 -0.122765737364E+00 0.41128E-04 -0.69192E-05136327 0.209E-02 0.111E-02
RMM: 6 -0.122761937699E+00 0.37997E-05 -0.34488E-06141259 0.499E-03 0.492E-03
first order change of Fermi-energy -0.367226227946127
force on displaced ion 17 direction 1 : -57.892 9.160 12.454
Born effective charge ion 17 direction 1 : 0.508 -0.444 0.227
Linear response progress:
Degree of freedom: 50/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131109914116E+00 -0.13111E+00 0.60708E-02223457 0.969E-01
RMM: 2 -0.117804627867E+00 0.13305E-01 -0.99958E-03135438 0.283E-01 0.217E-01
RMM: 3 -0.117040407032E+00 0.76422E-03 -0.15109E-03137798 0.889E-02 0.113E-01
RMM: 4 -0.116831093886E+00 0.20931E-03 -0.33602E-04139379 0.432E-02 0.388E-02
RMM: 5 -0.116797837202E+00 0.33257E-04 -0.34180E-05140995 0.145E-02 0.960E-03
RMM: 6 -0.116789980830E+00 0.78564E-05 -0.27579E-06141187 0.418E-03 0.378E-03
first order change of Fermi-energy 0.432247214703063
force on displaced ion 17 direction 2 : 9.163 -37.071 20.599
Born effective charge ion 17 direction 2 : -0.488 0.465 -0.309
Linear response progress:
Degree of freedom: 51/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138785639668E+00 -0.13879E+00 0.37412E-02223505 0.962E-01
RMM: 2 -0.122848250685E+00 0.15937E-01 -0.99387E-03134413 0.284E-01 0.228E-01
RMM: 3 -0.121781649731E+00 0.10666E-02 -0.22654E-03137561 0.103E-01 0.116E-01
RMM: 4 -0.121584364744E+00 0.19728E-03 -0.32111E-04139314 0.423E-02 0.476E-02
RMM: 5 -0.121546416611E+00 0.37948E-04 -0.50871E-05137420 0.174E-02 0.936E-03
RMM: 6 -0.121541047790E+00 0.53688E-05 -0.26624E-06141804 0.424E-03 0.398E-03
first order change of Fermi-energy -0.472404979943247
force on displaced ion 17 direction 3 : 12.452 20.600 -43.448
Born effective charge ion 17 direction 3 : 0.414 -0.410 0.133
Linear response progress:
Degree of freedom: 52/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146878801090E+00 -0.14688E+00 0.17550E-02215365 0.929E-01
RMM: 2 -0.125692595339E+00 0.21186E-01 -0.92675E-03131523 0.254E-01 0.248E-01
RMM: 3 -0.124564470402E+00 0.11281E-02 -0.21961E-03135998 0.980E-02 0.129E-01
RMM: 4 -0.124302885510E+00 0.26158E-03 -0.65251E-04136458 0.525E-02 0.397E-02
RMM: 5 -0.124283737403E+00 0.19148E-04 -0.30846E-05138875 0.134E-02 0.107E-02
RMM: 6 -0.124278161108E+00 0.55763E-05 -0.34272E-06140501 0.412E-03 0.336E-03
first order change of Fermi-energy -6.434727748101943E-002
force on displaced ion 18 direction 1 : -64.760 13.823 12.482
Born effective charge ion 18 direction 1 : -0.011 -0.013 -0.059
Linear response progress:
Degree of freedom: 53/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136215700004E+00 -0.13622E+00 0.31736E-02217043 0.890E-01
RMM: 2 -0.122052313214E+00 0.14163E-01 -0.88895E-03130773 0.247E-01 0.243E-01
RMM: 3 -0.120702999219E+00 0.13493E-02 -0.26548E-03133158 0.108E-01 0.122E-01
RMM: 4 -0.120444659480E+00 0.25834E-03 -0.48771E-04137241 0.489E-02 0.459E-02
RMM: 5 -0.120403089911E+00 0.41570E-04 -0.48207E-05138170 0.166E-02 0.972E-03
RMM: 6 -0.120394617559E+00 0.84724E-05 -0.20301E-06141212 0.366E-03 0.341E-03
first order change of Fermi-energy -0.425068255928140
force on displaced ion 18 direction 2 : 13.809 -41.156 22.845
Born effective charge ion 18 direction 2 : 0.038 -0.084 -0.047
Linear response progress:
Degree of freedom: 54/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138291762953E+00 -0.13829E+00 0.27601E-02216055 0.897E-01
RMM: 2 -0.123190624461E+00 0.15101E-01 -0.89105E-03130970 0.250E-01 0.243E-01
RMM: 3 -0.121850847131E+00 0.13398E-02 -0.25902E-03135405 0.107E-01 0.122E-01
RMM: 4 -0.121594199157E+00 0.25665E-03 -0.49982E-04137862 0.492E-02 0.448E-02
RMM: 5 -0.121556626456E+00 0.37573E-04 -0.46064E-05139446 0.162E-02 0.969E-03
RMM: 6 -0.121549363617E+00 0.72628E-05 -0.21110E-06140984 0.365E-03 0.385E-03
first order change of Fermi-energy 0.546504789402924
force on displaced ion 18 direction 3 : 12.482 22.850 -43.880
Born effective charge ion 18 direction 3 : -0.015 -0.072 -0.073
Linear response progress:
Degree of freedom: 55/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150855964532E+00 -0.15086E+00 0.45008E-02225647 0.990E-01
RMM: 2 -0.128675733325E+00 0.22180E-01 -0.11800E-02132319 0.302E-01 0.278E-01
RMM: 3 -0.126608151117E+00 0.20676E-02 -0.43393E-03134277 0.135E-01 0.134E-01
RMM: 4 -0.126323080292E+00 0.28507E-03 -0.55822E-04138467 0.528E-02 0.570E-02
RMM: 5 -0.126280499147E+00 0.42581E-04 -0.91008E-05137766 0.220E-02 0.102E-02
RMM: 6 -0.126276413291E+00 0.40859E-05 -0.30139E-06141145 0.439E-03 0.378E-03
first order change of Fermi-energy -0.744506625764640
force on displaced ion 19 direction 1 : -58.782 12.732 14.012
Born effective charge ion 19 direction 1 : -0.412 0.442 -0.329
Linear response progress:
Degree of freedom: 56/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135791173461E+00 -0.13579E+00 0.17843E-02208660 0.863E-01
RMM: 2 -0.122437350267E+00 0.13354E-01 -0.85118E-03132085 0.231E-01 0.230E-01
RMM: 3 -0.121260143800E+00 0.11772E-02 -0.23090E-03136521 0.987E-02 0.115E-01
RMM: 4 -0.121023277432E+00 0.23687E-03 -0.44786E-04138154 0.452E-02 0.425E-02
RMM: 5 -0.120987639419E+00 0.35638E-04 -0.44159E-05139771 0.151E-02 0.978E-03
RMM: 6 -0.120978533442E+00 0.91060E-05 -0.27138E-06140517 0.383E-03 0.304E-03
first order change of Fermi-energy 0.230405368846248