Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 20 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.603672838747E+03 0.60367E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.988474702359E+02 -0.70252E+03 -0.69206E+03 9536 0.185E+02
DAV: 3 -0.139238307169E+03 -0.40391E+02 -0.40326E+02 12992 0.403E+01
DAV: 4 -0.139606823445E+03 -0.36852E+00 -0.36848E+00 9216 0.359E+00
DAV: 5 -0.139613239710E+03 -0.64163E-02 -0.64162E-02 11200 0.364E-01 0.312E+01
DAV: 6 -0.127724549082E+03 0.11889E+02 -0.32673E+01 8128 0.113E+01 0.160E+01
DAV: 7 -0.127758467812E+03 -0.33919E-01 -0.26622E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127825500055E+03 -0.67032E-01 -0.83490E-01 7936 0.190E+00 0.153E+00
DAV: 9 -0.127772605618E+03 0.52894E-01 -0.29751E-01 9728 0.109E+00 0.483E-01
DAV: 10 -0.127773028179E+03 -0.42256E-03 -0.18498E-02 9216 0.314E-01 0.219E-01
DAV: 11 -0.127774998689E+03 -0.19705E-02 -0.29156E-03 9792 0.143E-01 0.132E-01
DAV: 12 -0.127774929247E+03 0.69442E-04 -0.67039E-04 10048 0.580E-02 0.354E-02
DAV: 13 -0.127774978604E+03 -0.49357E-04 -0.86874E-05 9664 0.200E-02 0.292E-02
DAV: 14 -0.127774975923E+03 0.26816E-05 -0.55605E-05 9920 0.161E-02 0.674E-03
DAV: 15 -0.127774976061E+03 -0.13868E-06 -0.51121E-06 9600 0.529E-03
1 F= -.12777498E+03 E0= -.12777498E+03 d E =-.231299E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127774976136E+03 -0.74466E-07 -0.17265E-07 10240 0.977E-04
DAV: 2 -0.127774976136E+03 -0.27103E-09 -0.27907E-09 7616 0.118E-04
DAV: 3 -0.127774976136E+03 0.40018E-10 -0.39352E-10 8256 0.375E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.651218062788E+03 -0.65122E+03 0.38070E+03 16252 0.131E+02
RMM: 2 -0.598378781502E+03 0.52839E+02 -0.18671E+02 13734 0.286E+01
RMM: 3 -0.606074285177E+03 -0.76955E+01 -0.40419E+01 17194 0.961E+00
RMM: 4 -0.607490038650E+03 -0.14158E+01 -0.10025E+01 18024 0.402E+00
RMM: 5 -0.607807917311E+03 -0.31788E+00 -0.17075E+00 17966 0.163E+00
RMM: 6 -0.607867520768E+03 -0.59603E-01 -0.33712E-01 18100 0.692E-01
RMM: 7 -0.607875491479E+03 -0.79707E-02 -0.74292E-02 18127 0.303E-01
RMM: 8 -0.607897228181E+03 -0.21737E-01 -0.21982E-01 18305 0.141E-01
RMM: 9 -0.607884806122E+03 0.12422E-01 -0.67824E-03 18494 0.711E-02
RMM: 10 -0.607884536487E+03 0.26963E-03 -0.10265E-02 18770 0.379E-02
RMM: 11 -0.607885158454E+03 -0.62197E-03 -0.89138E-03 19066 0.223E-02
RMM: 12 -0.607885256940E+03 -0.98485E-04 -0.53326E-03 19173 0.146E-02
RMM: 13 -0.607884779049E+03 0.47789E-03 -0.26710E-04 19277 0.109E-02
RMM: 14 -0.607884638784E+03 0.14026E-03 0.12975E-03 19297 0.913E-03
RMM: 15 -0.607884785836E+03 -0.14705E-03 -0.12290E-03 19339 0.821E-03
RMM: 16 -0.607884886497E+03 -0.10066E-03 -0.18753E-03 19317 0.774E-03
RMM: 17 -0.607884856765E+03 0.29731E-04 -0.22305E-03 19296 0.750E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641652059903E+03 -0.64165E+03 0.38776E+03 16136 0.129E+02
RMM: 2 -0.597714468678E+03 0.43938E+02 -0.18239E+02 13618 0.283E+01
RMM: 3 -0.605615076999E+03 -0.79006E+01 -0.41372E+01 16946 0.954E+00
RMM: 4 -0.607003617809E+03 -0.13885E+01 -0.10338E+01 17864 0.396E+00
RMM: 5 -0.607283276564E+03 -0.27966E+00 -0.16612E+00 18007 0.154E+00
RMM: 6 -0.607326347185E+03 -0.43071E-01 -0.30284E-01 18093 0.633E-01
RMM: 7 -0.607333959323E+03 -0.76121E-02 -0.78439E-02 18131 0.274E-01
RMM: 8 -0.607334724533E+03 -0.76521E-03 0.18148E-04 18349 0.128E-01
RMM: 9 -0.607335233157E+03 -0.50862E-03 -0.15905E-02 18528 0.644E-02
RMM: 10 -0.607335130122E+03 0.10304E-03 -0.22018E-03 18721 0.346E-02
RMM: 11 -0.607335175105E+03 -0.44983E-04 -0.10785E-03 19049 0.206E-02
RMM: 12 -0.607335157940E+03 0.17166E-04 0.57152E-04 19138 0.136E-02
RMM: 13 -0.607335174964E+03 -0.17024E-04 -0.21535E-03 19255 0.102E-02
RMM: 14 -0.607335173018E+03 0.19458E-05 -0.55540E-04 19269 0.857E-03
RMM: 15 -0.607335180433E+03 -0.74146E-05 -0.23423E-03 19300 0.771E-03
RMM: 16 -0.607335187930E+03 -0.74976E-05 -0.65250E-04 19271 0.727E-03
RMM: 17 -0.607335190442E+03 -0.25122E-05 -0.14264E-03 19218 0.705E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.650358843718E+03 -0.65036E+03 0.38175E+03 16309 0.132E+02
RMM: 2 -0.597939573735E+03 0.52419E+02 -0.18778E+02 13770 0.284E+01
RMM: 3 -0.605692380291E+03 -0.77528E+01 -0.41013E+01 17152 0.951E+00
RMM: 4 -0.607023762680E+03 -0.13314E+01 -0.10607E+01 18036 0.399E+00
RMM: 5 -0.607311251084E+03 -0.28749E+00 -0.20150E+00 18072 0.163E+00
RMM: 6 -0.607339260167E+03 -0.28009E-01 -0.26210E-01 18140 0.688E-01
RMM: 7 -0.607375191981E+03 -0.35932E-01 -0.26351E-01 18194 0.300E-01
RMM: 8 -0.607358066739E+03 0.17125E-01 0.19201E-02 18347 0.140E-01
RMM: 9 -0.607361100184E+03 -0.30334E-02 -0.14258E-02 18563 0.708E-02
RMM: 10 -0.607361164602E+03 -0.64418E-04 -0.19070E-02 18825 0.378E-02
RMM: 11 -0.607360005641E+03 0.11590E-02 -0.11353E-02 19123 0.223E-02
RMM: 12 -0.607360121428E+03 -0.11579E-03 -0.82811E-03 19226 0.146E-02
RMM: 13 -0.607359898003E+03 0.22343E-03 -0.53754E-03 19329 0.110E-02
RMM: 14 -0.607359937664E+03 -0.39662E-04 -0.90914E-03 19362 0.917E-03
RMM: 15 -0.607359823198E+03 0.11447E-03 -0.80358E-03 19369 0.825E-03
RMM: 16 -0.607359780827E+03 0.42371E-04 -0.50315E-03 19351 0.778E-03
RMM: 17 -0.607359689018E+03 0.91809E-04 -0.55669E-03 19327 0.754E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118435507637E+02 -0.11844E+02 -0.67989E+01 16203 0.515E+00
RMM: 2 -0.134357764278E+02 -0.15922E+01 -0.76501E-01 15370 0.130E+00
RMM: 3 -0.134921435020E+02 -0.56367E-01 -0.21304E-01 18124 0.474E-01
RMM: 4 -0.134993599794E+02 -0.72165E-02 -0.32121E-02 18500 0.179E-01
RMM: 5 -0.135004769864E+02 -0.11170E-02 -0.56819E-03 18585 0.722E-02
RMM: 6 -0.135006414614E+02 -0.16447E-03 -0.99212E-04 18522 0.317E-02
RMM: 7 -0.135006714554E+02 -0.29994E-04 -0.57490E-04 18357 0.149E-02
RMM: 8 -0.135006776756E+02 -0.62202E-05 -0.47986E-05 18108 0.735E-03
RMM: 9 -0.135006794864E+02 -0.18108E-05 -0.15435E-04 17956 0.377E-03
RMM: 10 -0.135006799188E+02 -0.43241E-06 -0.26073E-06 17697 0.199E-03
change of polarisation eV/A/(eV/A) component 1 : 27.001 0.005 0.037
dielectric tensor component 1 : 10.619 0.002 0.013
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118359118460E+02 -0.11836E+02 -0.68169E+01 16138 0.509E+00
RMM: 2 -0.131390512016E+02 -0.13031E+01 -0.86209E-01 15341 0.127E+00
RMM: 3 -0.131861295463E+02 -0.47078E-01 -0.17072E-01 17856 0.439E-01
RMM: 4 -0.131927970773E+02 -0.66675E-02 -0.26622E-02 18325 0.165E-01
RMM: 5 -0.131937299711E+02 -0.93289E-03 -0.49744E-03 18477 0.672E-02
RMM: 6 -0.131938900125E+02 -0.16004E-03 -0.85159E-04 18463 0.301E-02
RMM: 7 -0.131939220863E+02 -0.32074E-04 -0.81117E-04 18349 0.142E-02
RMM: 8 -0.131939295706E+02 -0.74843E-05 0.29514E-05 17989 0.702E-03
RMM: 9 -0.131939317006E+02 -0.21300E-05 -0.24408E-04 17767 0.362E-03
RMM: 10 -0.131939323214E+02 -0.62081E-06 0.25403E-05 17369 0.193E-03
RMM: 11 -0.131939325074E+02 -0.18596E-06 -0.76413E-05 16656 0.110E-03
RMM: 12 -0.131939325719E+02 -0.64553E-07 0.11307E-05 15349 0.687E-04
RMM: 13 -0.131939325934E+02 -0.21467E-07 -0.25486E-05 14143 0.491E-04
RMM: 14 -0.131939326003E+02 -0.69100E-08 0.50522E-06 13319 0.398E-04
change of polarisation eV/A/(eV/A) component 2 : 0.005 26.388 -0.008
dielectric tensor component 2 : 0.002 10.401 -0.003
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114733787253E+02 -0.11473E+02 -0.64929E+01 16198 0.515E+00
RMM: 2 -0.130298918015E+02 -0.15565E+01 -0.77884E-01 15476 0.131E+00
RMM: 3 -0.130830399731E+02 -0.53148E-01 -0.18804E-01 18085 0.472E-01
RMM: 4 -0.130897276507E+02 -0.66877E-02 -0.28499E-02 18500 0.180E-01
RMM: 5 -0.130907541399E+02 -0.10265E-02 -0.49366E-03 18603 0.721E-02
RMM: 6 -0.130909087794E+02 -0.15464E-03 -0.10102E-03 18563 0.321E-02
RMM: 7 -0.130909371206E+02 -0.28341E-04 -0.65292E-04 18425 0.150E-02
RMM: 8 -0.130909438965E+02 -0.67759E-05 -0.37383E-05 18104 0.749E-03
RMM: 9 -0.130909456503E+02 -0.17538E-05 -0.16376E-04 17900 0.386E-03
RMM: 10 -0.130909461122E+02 -0.46190E-06 0.15912E-06 17701 0.206E-03
change of polarisation eV/A/(eV/A) component 3 : 0.037 -0.008 26.182
dielectric tensor component 3 : 0.013 -0.003 10.327
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118435507637E+02 -0.11844E+02 -0.67989E+01 16203 0.515E+00
RMM: 2 -0.134357764278E+02 -0.15922E+01 -0.76501E-01 15370 0.130E+00 0.603E+00
RMM: 3 -0.125735202723E+02 0.86226E+00 -0.17207E+00 15083 0.184E+00 0.301E+00
RMM: 4 -0.122293913197E+02 0.34413E+00 -0.88416E-01 15319 0.145E+00 0.103E+00
RMM: 5 -0.121222071815E+02 0.10718E+00 -0.55727E-02 15217 0.471E-01 0.229E-01
RMM: 6 -0.121078976155E+02 0.14310E-01 -0.16665E-02 17244 0.188E-01 0.131E-01
RMM: 7 -0.120924313449E+02 0.15466E-01 -0.35133E-03 16626 0.944E-02 0.603E-02
RMM: 8 -0.120900233139E+02 0.24080E-02 -0.10099E-03 17791 0.426E-02 0.163E-02
RMM: 9 -0.120891692649E+02 0.85405E-03 -0.22154E-04 18118 0.199E-02 0.577E-03
RMM: 10 -0.120887580125E+02 0.41125E-03 -0.20494E-04 18652 0.992E-03 0.413E-03
RMM: 11 -0.120887879283E+02 -0.29916E-04 -0.82682E-05 18696 0.566E-03 0.148E-03
RMM: 12 -0.120887856903E+02 0.22381E-05 -0.75605E-05 18642 0.378E-03 0.461E-04
RMM: 13 -0.120887968650E+02 -0.11175E-04 -0.26613E-05 18752 0.286E-03 0.245E-04
RMM: 14 -0.120887971927E+02 -0.32767E-06 -0.55317E-05 18267 0.243E-03 0.114E-04
RMM: 15 -0.120887961099E+02 0.10828E-05 -0.22729E-05 17205 0.223E-03 0.484E-05
RMM: 16 -0.120887969601E+02 -0.85016E-06 -0.31179E-05 16253 0.214E-03 0.227E-05
RMM: 17 -0.120887968255E+02 0.13453E-06 -0.25892E-05 15578 0.210E-03 0.172E-05
RMM: 18 -0.120887973854E+02 -0.55992E-06 -0.34873E-05 15145 0.209E-03 0.136E-05
RMM: 19 -0.120887993344E+02 -0.19489E-05 -0.53772E-05 14994 0.208E-03 0.863E-06
change of polarisation eV/A/(eV/A) component 1 : 25.218 0.004 0.037
dielectric tensor component 1 : 9.984 0.002 0.013
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118359118460E+02 -0.11836E+02 -0.68169E+01 16138 0.509E+00
RMM: 2 -0.131390512016E+02 -0.13031E+01 -0.86209E-01 15341 0.127E+00 0.602E+00
RMM: 3 -0.122395363660E+02 0.89951E+00 -0.17133E+00 15051 0.183E+00 0.302E+00
RMM: 4 -0.119023066969E+02 0.33723E+00 -0.85026E-01 15134 0.142E+00 0.105E+00
RMM: 5 -0.118025142151E+02 0.99792E-01 -0.54170E-02 15170 0.453E-01 0.283E-01
RMM: 6 -0.117798340184E+02 0.22680E-01 -0.14839E-02 16902 0.184E-01 0.143E-01
RMM: 7 -0.117626104567E+02 0.17224E-01 -0.43891E-03 16564 0.921E-02 0.614E-02
RMM: 8 -0.117604528498E+02 0.21576E-02 -0.20622E-03 17760 0.420E-02 0.148E-02
RMM: 9 -0.117590383660E+02 0.14145E-02 -0.12515E-03 17949 0.206E-02 0.536E-03
RMM: 10 -0.117589534850E+02 0.84881E-04 -0.40402E-04 18564 0.111E-02 0.481E-03
RMM: 11 -0.117589782946E+02 -0.24810E-04 -0.10375E-03 18713 0.716E-03 0.138E-03
RMM: 12 -0.117589827857E+02 -0.44911E-05 -0.75796E-04 18688 0.538E-03 0.535E-04
RMM: 13 -0.117590089686E+02 -0.26183E-04 -0.88917E-04 18977 0.448E-03 0.314E-04
RMM: 14 -0.117589956399E+02 0.13329E-04 -0.71992E-04 18578 0.405E-03 0.836E-05
RMM: 15 -0.117590023459E+02 -0.67059E-05 -0.81757E-04 17553 0.384E-03 0.892E-05
RMM: 16 -0.117589949292E+02 0.74167E-05 -0.71516E-04 16545 0.375E-03 0.309E-05
RMM: 17 -0.117590039371E+02 -0.90079E-05 -0.80317E-04 15790 0.371E-03 0.362E-05
RMM: 18 -0.117589987365E+02 0.52006E-05 -0.75056E-04 15412 0.369E-03 0.204E-05
RMM: 19 -0.117589920243E+02 0.67122E-05 -0.69203E-04 15262 0.368E-03 0.225E-05
RMM: 20 -0.117589907752E+02 0.12491E-05 -0.67464E-04 15091 0.368E-03 0.128E-05
RMM: 21 -0.117589907245E+02 0.50733E-07 -0.67596E-04 15030 0.368E-03 0.188E-05
RMM: 22 -0.117589897135E+02 0.10110E-05 -0.66496E-04 14897 0.368E-03 0.127E-05
RMM: 23 -0.117589869666E+02 0.27469E-05 -0.64135E-04 14815 0.368E-03 0.180E-05
RMM: 24 -0.117589882816E+02 -0.13150E-05 -0.65129E-04 14616 0.368E-03 0.128E-05
RMM: 25 -0.117589829978E+02 0.52838E-05 -0.60065E-04 14490 0.368E-03 0.168E-05
RMM: 26 -0.117589873921E+02 -0.43942E-05 -0.64138E-04 14352 0.368E-03 0.125E-05
RMM: 27 -0.117589843952E+02 0.29968E-05 -0.61722E-04 14255 0.368E-03 0.159E-05
RMM: 28 -0.117589885450E+02 -0.41497E-05 -0.64943E-04 14147 0.368E-03 0.129E-05
RMM: 29 -0.117589887451E+02 -0.20010E-06 -0.66143E-04 14060 0.367E-03 0.139E-05
RMM: 30 -0.117589938583E+02 -0.51133E-05 -0.70653E-04 14015 0.367E-03 0.115E-05
RMM: 31 -0.117589822664E+02 0.11592E-04 -0.59537E-04 13938 0.367E-03 0.130E-05
RMM: 32 -0.117589933490E+02 -0.11083E-04 -0.69894E-04 13815 0.367E-03 0.137E-05
RMM: 33 -0.117589860903E+02 0.72586E-05 -0.63827E-04 13790 0.367E-03 0.146E-05
RMM: 34 -0.117589929558E+02 -0.68654E-05 -0.69831E-04 13764 0.367E-03 0.120E-05
RMM: 35 -0.117589864430E+02 0.65128E-05 -0.63636E-04 13676 0.367E-03 0.138E-05
RMM: 36 -0.117589940323E+02 -0.75894E-05 -0.70976E-04 13658 0.367E-03 0.119E-05
RMM: 37 -0.117589896927E+02 0.43396E-05 -0.66932E-04 13583 0.367E-03 0.126E-05
change of polarisation eV/A/(eV/A) component 2 : 0.004 24.558 -0.006
dielectric tensor component 2 : 0.002 9.749 -0.002
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114733787253E+02 -0.11473E+02 -0.64929E+01 16198 0.515E+00
RMM: 2 -0.130298918015E+02 -0.15565E+01 -0.77884E-01 15476 0.131E+00 0.604E+00
RMM: 3 -0.120587659610E+02 0.97113E+00 -0.18250E+00 15087 0.189E+00 0.300E+00
RMM: 4 -0.117301661273E+02 0.32860E+00 -0.82772E-01 15519 0.139E+00 0.111E+00
RMM: 5 -0.116332445235E+02 0.96922E-01 -0.52106E-02 15521 0.448E-01 0.389E-01
RMM: 6 -0.115950465895E+02 0.38198E-01 -0.15441E-02 16717 0.198E-01 0.165E-01
RMM: 7 -0.115791137083E+02 0.15933E-01 -0.42985E-03 16685 0.978E-02 0.628E-02
RMM: 8 -0.115752665198E+02 0.38472E-02 -0.17582E-03 17782 0.444E-02 0.141E-02
RMM: 9 -0.115736438933E+02 0.16226E-02 0.33305E-04 18032 0.217E-02 0.599E-03
RMM: 10 -0.115736826370E+02 -0.38744E-04 -0.12508E-03 18636 0.108E-02 0.549E-03
RMM: 11 -0.115737267506E+02 -0.44114E-04 -0.10231E-03 18655 0.614E-03 0.194E-03
RMM: 12 -0.115737509378E+02 -0.24187E-04 -0.70824E-04 18650 0.412E-03 0.461E-04
RMM: 13 -0.115737734144E+02 -0.22477E-04 -0.41767E-04 18852 0.308E-03 0.470E-04
RMM: 14 -0.115737433607E+02 0.30054E-04 -0.83453E-05 18542 0.260E-03 0.122E-04
RMM: 15 -0.115737563957E+02 -0.13035E-04 -0.31921E-04 17621 0.238E-03 0.215E-04
RMM: 16 -0.115737697713E+02 -0.13376E-04 -0.33638E-04 16481 0.229E-03 0.523E-05
RMM: 17 -0.115737541709E+02 0.15600E-04 -0.21163E-04 15720 0.225E-03 0.966E-05
RMM: 18 -0.115737676143E+02 -0.13443E-04 -0.29804E-04 15349 0.223E-03 0.392E-05
RMM: 19 -0.115737659407E+02 0.16736E-05 -0.32835E-04 15212 0.223E-03 0.717E-05
RMM: 20 -0.115737451105E+02 0.20830E-04 -0.83051E-05 15106 0.223E-03 0.291E-05
RMM: 21 -0.115737669785E+02 -0.21868E-04 -0.35639E-04 15041 0.222E-03 0.597E-05
RMM: 22 -0.115737735189E+02 -0.65404E-05 -0.37341E-04 14881 0.222E-03 0.276E-05
RMM: 23 -0.115737530326E+02 0.20486E-04 -0.18644E-04 14817 0.222E-03 0.555E-05
RMM: 24 -0.115737598598E+02 -0.68272E-05 -0.23526E-04 14742 0.222E-03 0.275E-05
RMM: 25 -0.115737507021E+02 0.91577E-05 -0.17516E-04 14616 0.222E-03 0.527E-05
RMM: 26 -0.115737665855E+02 -0.15883E-04 -0.31379E-04 14466 0.222E-03 0.282E-05
RMM: 27 -0.115737655703E+02 0.10152E-05 -0.32303E-04 14336 0.222E-03 0.516E-05
RMM: 28 -0.115737555850E+02 0.99853E-05 -0.20648E-04 14150 0.222E-03 0.298E-05
RMM: 29 -0.115737515948E+02 0.39902E-05 -0.18103E-04 14117 0.222E-03 0.503E-05
RMM: 30 -0.115737622194E+02 -0.10625E-04 -0.27494E-04 14001 0.222E-03 0.300E-05
RMM: 31 -0.115737675578E+02 -0.53384E-05 -0.33740E-04 13979 0.222E-03 0.491E-05
RMM: 32 -0.115737512791E+02 0.16279E-04 -0.15831E-04 13901 0.222E-03 0.303E-05
RMM: 33 -0.115737664397E+02 -0.15161E-04 -0.31668E-04 13820 0.222E-03 0.472E-05
RMM: 34 -0.115737513003E+02 0.15139E-04 -0.15491E-04 13790 0.222E-03 0.298E-05
RMM: 35 -0.115737619759E+02 -0.10676E-04 -0.26818E-04 13708 0.222E-03 0.453E-05
RMM: 36 -0.115737586743E+02 0.33016E-05 -0.22624E-04 13638 0.222E-03 0.272E-05
RMM: 37 -0.115737630587E+02 -0.43844E-05 -0.28443E-04 13620 0.222E-03 0.389E-05
RMM: 38 -0.115737528711E+02 0.10188E-04 -0.16457E-04 13570 0.222E-03 0.215E-05
RMM: 39 -0.115737676328E+02 -0.14762E-04 -0.33376E-04 13558 0.222E-03 0.329E-05
RMM: 40 -0.115737483728E+02 0.19260E-04 -0.12084E-04 13440 0.222E-03 0.213E-05
RMM: 41 -0.115737591081E+02 -0.10735E-04 -0.25201E-04 13437 0.222E-03 0.321E-05
RMM: 42 -0.115737575406E+02 0.15675E-05 -0.21542E-04 13405 0.222E-03 0.228E-05
RMM: 43 -0.115737673761E+02 -0.98355E-05 -0.33409E-04 13350 0.222E-03 0.321E-05
RMM: 44 -0.115737484590E+02 0.18917E-04 -0.12713E-04 13364 0.222E-03 0.220E-05
RMM: 45 -0.115737654829E+02 -0.17024E-04 -0.31570E-04 13313 0.222E-03 0.306E-05
RMM: 46 -0.115737527403E+02 0.12743E-04 -0.17045E-04 13332 0.222E-03 0.209E-05
RMM: 47 -0.115737672050E+02 -0.14465E-04 -0.32986E-04 13325 0.222E-03 0.295E-05
RMM: 48 -0.115737546805E+02 0.12524E-04 -0.19179E-04 13239 0.222E-03 0.193E-05
RMM: 49 -0.115737646589E+02 -0.99784E-05 -0.30649E-04 13308 0.222E-03 0.265E-05
RMM: 50 -0.115737529680E+02 0.11691E-04 -0.17110E-04 13263 0.222E-03 0.173E-05
RMM: 51 -0.115737554455E+02 -0.24776E-05 -0.21154E-04 13223 0.222E-03 0.237E-05
RMM: 52 -0.115737579480E+02 -0.25025E-05 -0.22323E-04 13227 0.222E-03 0.139E-05
RMM: 53 -0.115737604012E+02 -0.24531E-05 -0.26052E-04 13217 0.222E-03 0.163E-05
RMM: 54 -0.115737659338E+02 -0.55327E-05 -0.30626E-04 13201 0.222E-03 0.102E-05
RMM: 55 -0.115737527082E+02 0.13226E-04 -0.18401E-04 13217 0.222E-03 0.140E-05
RMM: 56 -0.115737607589E+02 -0.80507E-05 -0.25568E-04 13170 0.222E-03 0.109E-05
RMM: 57 -0.115737577840E+02 0.29748E-05 -0.23445E-04 13168 0.222E-03 0.136E-05
RMM: 58 -0.115737639003E+02 -0.61162E-05 -0.28735E-04 13182 0.222E-03 0.109E-05
RMM: 59 -0.115737593103E+02 0.45900E-05 -0.24758E-04 13163 0.222E-03 0.127E-05
RMM: 60 -0.115737611751E+02 -0.18648E-05 -0.25978E-04 13141 0.222E-03 0.960E-06
change of polarisation eV/A/(eV/A) component 3 : 0.037 -0.006 24.171
dielectric tensor component 3 : 0.013 -0.002 9.611
Born effective charges drift removed