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 0.603751862482E+03 0.60375E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.988443466715E+02 -0.70260E+03 -0.69207E+03 9536 0.185E+02
DAV: 3 -0.139241092246E+03 -0.40397E+02 -0.40332E+02 12992 0.403E+01
DAV: 4 -0.139609242331E+03 -0.36815E+00 -0.36811E+00 9024 0.359E+00
DAV: 5 -0.139615696339E+03 -0.64540E-02 -0.64539E-02 11200 0.367E-01 0.312E+01
DAV: 6 -0.127713159810E+03 0.11903E+02 -0.32703E+01 8128 0.113E+01 0.160E+01
DAV: 7 -0.127747375155E+03 -0.34215E-01 -0.26631E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127814397457E+03 -0.67022E-01 -0.83392E-01 8064 0.190E+00 0.153E+00
DAV: 9 -0.127761772334E+03 0.52625E-01 -0.29767E-01 9664 0.108E+00 0.485E-01
DAV: 10 -0.127762174070E+03 -0.40174E-03 -0.18560E-02 9216 0.315E-01 0.220E-01
DAV: 11 -0.127764157816E+03 -0.19837E-02 -0.29157E-03 9728 0.143E-01 0.133E-01
DAV: 12 -0.127764089742E+03 0.68074E-04 -0.66573E-04 9920 0.577E-02 0.363E-02
DAV: 13 -0.127764139082E+03 -0.49340E-04 -0.81671E-05 9728 0.195E-02 0.287E-02
DAV: 14 -0.127764137282E+03 0.17998E-05 -0.51878E-05 9792 0.156E-02 0.644E-03
DAV: 15 -0.127764137575E+03 -0.29289E-06 -0.41345E-06 9728 0.481E-03
1 F= -.12776414E+03 E0= -.12776414E+03 d E =-.183475E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127764137619E+03 -0.43767E-07 -0.27696E-07 9920 0.127E-03
DAV: 2 -0.127764137619E+03 -0.46384E-09 -0.46580E-09 7488 0.163E-04
DAV: 3 -0.127764137619E+03 -0.15280E-09 -0.55787E-10 8128 0.476E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.652863451600E+03 -0.65286E+03 0.37974E+03 16316 0.131E+02
RMM: 2 -0.598482368422E+03 0.54381E+02 -0.18763E+02 13774 0.286E+01
RMM: 3 -0.606153563531E+03 -0.76712E+01 -0.40029E+01 17260 0.961E+00
RMM: 4 -0.607562122183E+03 -0.14086E+01 -0.99285E+00 18106 0.406E+00
RMM: 5 -0.607887282828E+03 -0.32516E+00 -0.16298E+00 17992 0.165E+00
RMM: 6 -0.607948564309E+03 -0.61281E-01 -0.32704E-01 18106 0.705E-01
RMM: 7 -0.607957145543E+03 -0.85812E-02 0.87330E-02 18166 0.311E-01
RMM: 8 -0.607968774908E+03 -0.11629E-01 0.14823E-02 18424 0.147E-01
RMM: 9 -0.607971563878E+03 -0.27890E-02 0.45719E-02 18697 0.758E-02
RMM: 10 -0.607970652563E+03 0.91132E-03 0.24401E-02 19067 0.423E-02
RMM: 11 -0.607972624979E+03 -0.19724E-02 0.70791E-03 19336 0.264E-02
RMM: 12 -0.607972632073E+03 -0.70936E-05 0.98760E-03 19384 0.187E-02
RMM: 13 -0.607972856252E+03 -0.22418E-03 0.72771E-03 19432 0.150E-02
RMM: 14 -0.607972909009E+03 -0.52757E-04 0.48149E-03 19479 0.132E-02
RMM: 15 -0.607972850546E+03 0.58463E-04 0.68304E-03 19487 0.123E-02
RMM: 16 -0.607972716598E+03 0.13395E-03 0.75217E-03 19475 0.119E-02
RMM: 17 -0.607972759475E+03 -0.42877E-04 0.87147E-03 19433 0.116E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.643672431297E+03 -0.64367E+03 0.38646E+03 16177 0.129E+02
RMM: 2 -0.597972308740E+03 0.45700E+02 -0.18357E+02 13663 0.284E+01
RMM: 3 -0.605838265001E+03 -0.78660E+01 -0.40870E+01 17038 0.957E+00
RMM: 4 -0.607236461434E+03 -0.13982E+01 -0.10365E+01 17945 0.401E+00
RMM: 5 -0.607524022916E+03 -0.28756E+00 -0.16983E+00 18057 0.158E+00
RMM: 6 -0.607568318557E+03 -0.44296E-01 -0.31076E-01 18140 0.652E-01
RMM: 7 -0.607577881615E+03 -0.95631E-02 -0.58296E-02 18158 0.284E-01
RMM: 8 -0.607578605405E+03 -0.72379E-03 0.40374E-04 18390 0.134E-01
RMM: 9 -0.607579712768E+03 -0.11074E-02 -0.94503E-03 18646 0.693E-02
RMM: 10 -0.607579557368E+03 0.15540E-03 0.84859E-03 18965 0.392E-02
RMM: 11 -0.607579783040E+03 -0.22567E-03 0.24902E-03 19293 0.251E-02
RMM: 12 -0.607579659019E+03 0.12402E-03 0.68564E-03 19305 0.181E-02
RMM: 13 -0.607579744164E+03 -0.85145E-04 0.50236E-03 19416 0.147E-02
RMM: 14 -0.607579697814E+03 0.46351E-04 0.46447E-03 19411 0.131E-02
RMM: 15 -0.607579739933E+03 -0.42119E-04 0.51013E-03 19437 0.123E-02
RMM: 16 -0.607579710796E+03 0.29137E-04 0.50511E-03 19380 0.119E-02
RMM: 17 -0.607579742671E+03 -0.31875E-04 0.53059E-03 19337 0.117E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.653156972011E+03 -0.65316E+03 0.38012E+03 16349 0.132E+02
RMM: 2 -0.597520422620E+03 0.55637E+02 -0.18756E+02 13832 0.286E+01
RMM: 3 -0.605433835725E+03 -0.79134E+01 -0.40565E+01 17287 0.957E+00
RMM: 4 -0.606862951260E+03 -0.14291E+01 -0.10938E+01 18138 0.404E+00
RMM: 5 -0.607172275847E+03 -0.30932E+00 -0.24104E+00 18129 0.166E+00
RMM: 6 -0.607191891457E+03 -0.19616E-01 -0.36161E-01 18186 0.706E-01
RMM: 7 -0.607187264700E+03 0.46268E-02 -0.61886E-02 18252 0.311E-01
RMM: 8 -0.607192485013E+03 -0.52203E-02 -0.99478E-03 18427 0.147E-01
RMM: 9 -0.607196006746E+03 -0.35217E-02 -0.28183E-02 18719 0.762E-02
RMM: 10 -0.607191448239E+03 0.45585E-02 0.97505E-04 19062 0.427E-02
RMM: 11 -0.607191218618E+03 0.22962E-03 0.38852E-03 19365 0.269E-02
RMM: 12 -0.607190878604E+03 0.34001E-03 0.74890E-03 19405 0.191E-02
RMM: 13 -0.607190847726E+03 0.30878E-04 0.80568E-03 19457 0.155E-02
RMM: 14 -0.607191110876E+03 -0.26315E-03 0.14456E-03 19483 0.137E-02
RMM: 15 -0.607191204350E+03 -0.93473E-04 -0.10447E-04 19486 0.128E-02
RMM: 16 -0.607191265717E+03 -0.61367E-04 -0.37961E-04 19486 0.124E-02
RMM: 17 -0.607191111956E+03 0.15376E-03 0.17429E-03 19431 0.122E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117267524739E+02 -0.11727E+02 -0.66885E+01 16265 0.516E+00
RMM: 2 -0.133824347369E+02 -0.16557E+01 -0.75966E-01 15531 0.130E+00
RMM: 3 -0.134390605145E+02 -0.56626E-01 -0.21106E-01 18241 0.477E-01
RMM: 4 -0.134463817845E+02 -0.73213E-02 -0.32357E-02 18612 0.182E-01
RMM: 5 -0.134475280368E+02 -0.11463E-02 -0.57456E-03 18634 0.733E-02
RMM: 6 -0.134476960427E+02 -0.16801E-03 -0.94737E-04 18541 0.322E-02
RMM: 7 -0.134477262638E+02 -0.30221E-04 -0.66162E-04 18432 0.152E-02
RMM: 8 -0.134477323530E+02 -0.60893E-05 -0.21970E-05 18191 0.752E-03
RMM: 9 -0.134477341936E+02 -0.18406E-05 -0.18965E-04 18060 0.388E-03
RMM: 10 -0.134477346153E+02 -0.42171E-06 -0.13116E-06 17924 0.207E-03
change of polarisation eV/A/(eV/A) component 1 : 26.895 0.003 0.009
dielectric tensor component 1 : 10.582 0.001 0.003
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117118966228E+02 -0.11712E+02 -0.66921E+01 16194 0.512E+00
RMM: 2 -0.131354325357E+02 -0.14235E+01 -0.84260E-01 15541 0.127E+00
RMM: 3 -0.131835434467E+02 -0.48111E-01 -0.17356E-01 18058 0.442E-01
RMM: 4 -0.131902079955E+02 -0.66645E-02 -0.27482E-02 18519 0.168E-01
RMM: 5 -0.131911542554E+02 -0.94626E-03 -0.51618E-03 18588 0.691E-02
RMM: 6 -0.131913191990E+02 -0.16494E-03 -0.83285E-04 18522 0.310E-02
RMM: 7 -0.131913522746E+02 -0.33076E-04 -0.75219E-04 18428 0.147E-02
RMM: 8 -0.131913600174E+02 -0.77428E-05 0.13679E-05 18101 0.735E-03
RMM: 9 -0.131913621547E+02 -0.21374E-05 -0.19633E-04 17909 0.383E-03
RMM: 10 -0.131913627948E+02 -0.64008E-06 0.15090E-05 17688 0.207E-03
RMM: 11 -0.131913629827E+02 -0.18786E-06 -0.63711E-05 17105 0.120E-03
RMM: 12 -0.131913630475E+02 -0.64828E-07 0.88090E-06 16129 0.778E-04
change of polarisation eV/A/(eV/A) component 2 : 0.003 26.383 -0.002
dielectric tensor component 2 : 0.001 10.399 -0.001
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113274902589E+02 -0.11327E+02 -0.63531E+01 16250 0.517E+00
RMM: 2 -0.129741875343E+02 -0.16467E+01 -0.75725E-01 15628 0.132E+00
RMM: 3 -0.130274694694E+02 -0.53282E-01 -0.18922E-01 18212 0.474E-01
RMM: 4 -0.130341346935E+02 -0.66652E-02 -0.29210E-02 18595 0.182E-01
RMM: 5 -0.130352000601E+02 -0.10654E-02 -0.52345E-03 18632 0.739E-02
RMM: 6 -0.130353666076E+02 -0.16655E-03 -0.12696E-03 18564 0.330E-02
RMM: 7 -0.130353964743E+02 -0.29867E-04 -0.72815E-04 18420 0.156E-02
RMM: 8 -0.130354036987E+02 -0.72244E-05 -0.18641E-05 18148 0.780E-03
RMM: 9 -0.130354055234E+02 -0.18247E-05 -0.20001E-04 18015 0.403E-03
RMM: 10 -0.130354060466E+02 -0.52315E-06 0.10912E-05 17907 0.217E-03
RMM: 11 -0.130354061820E+02 -0.13542E-06 -0.59450E-05 17397 0.125E-03
RMM: 12 -0.130354062243E+02 -0.42322E-07 0.75265E-06 16469 0.795E-04
change of polarisation eV/A/(eV/A) component 3 : 0.009 -0.002 26.071
dielectric tensor component 3 : 0.003 -0.001 10.288
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117267524739E+02 -0.11727E+02 -0.66885E+01 16265 0.516E+00
RMM: 2 -0.133824347369E+02 -0.16557E+01 -0.75966E-01 15531 0.130E+00 0.604E+00
RMM: 3 -0.124116360231E+02 0.97080E+00 -0.18796E+00 15075 0.185E+00 0.302E+00
RMM: 4 -0.121135640704E+02 0.29807E+00 -0.90847E-01 15427 0.144E+00 0.105E+00
RMM: 5 -0.119871944221E+02 0.12637E+00 -0.19829E-01 15535 0.434E-01 0.344E-01
RMM: 6 -0.119691822748E+02 0.18012E-01 -0.10369E-01 16884 0.204E-01 0.146E-01
RMM: 7 -0.119584669987E+02 0.10715E-01 -0.11299E-01 17727 0.980E-02 0.596E-02
RMM: 8 -0.119538958213E+02 0.45712E-02 -0.11770E-01 17417 0.552E-02 0.280E-02
RMM: 9 -0.119526576828E+02 0.12381E-02 -0.11477E-01 18509 0.328E-02 0.645E-03
RMM: 10 -0.119508010303E+02 0.18567E-02 -0.10051E-01 18856 0.224E-02 0.261E-03
RMM: 11 -0.119509073740E+02 -0.10634E-03 -0.10133E-01 19111 0.176E-02 0.288E-03
RMM: 12 -0.119511879668E+02 -0.28059E-03 -0.10336E-01 19151 0.155E-02 0.484E-04
RMM: 13 -0.119504498401E+02 0.73813E-03 -0.96029E-02 19293 0.145E-02 0.398E-04
RMM: 14 -0.119510022670E+02 -0.55243E-03 -0.10143E-01 19188 0.141E-02 0.124E-04
RMM: 15 -0.119504700577E+02 0.53221E-03 -0.96133E-02 18638 0.138E-02 0.129E-04
RMM: 16 -0.119510700099E+02 -0.59995E-03 -0.10207E-01 17855 0.137E-02 0.594E-05
RMM: 17 -0.119504864191E+02 0.58359E-03 -0.96300E-02 17164 0.137E-02 0.718E-05
RMM: 18 -0.119508201174E+02 -0.33370E-03 -0.99537E-02 16882 0.137E-02 0.505E-05
RMM: 19 -0.119508386508E+02 -0.18533E-04 -0.99632E-02 16802 0.137E-02 0.626E-05
RMM: 20 -0.119507100383E+02 0.12861E-03 -0.98446E-02 16721 0.137E-02 0.490E-05
RMM: 21 -0.119506586622E+02 0.51376E-04 -0.97879E-02 16626 0.137E-02 0.631E-05
RMM: 22 -0.119507058645E+02 -0.47202E-04 -0.98386E-02 16624 0.137E-02 0.519E-05
RMM: 23 -0.119508389735E+02 -0.13311E-03 -0.99687E-02 16449 0.137E-02 0.577E-05
RMM: 24 -0.119508560841E+02 -0.17111E-04 -0.99881E-02 16350 0.137E-02 0.496E-05
RMM: 25 -0.119509880755E+02 -0.13199E-03 -0.10117E-01 16303 0.137E-02 0.585E-05
RMM: 26 -0.119507317286E+02 0.25635E-03 -0.98632E-02 16183 0.137E-02 0.506E-05
RMM: 27 -0.119509859787E+02 -0.25425E-03 -0.10115E-01 16129 0.137E-02 0.695E-05
RMM: 28 -0.119505877137E+02 0.39827E-03 -0.97189E-02 16099 0.137E-02 0.538E-05
RMM: 29 -0.119516325176E+02 -0.10448E-02 -0.10764E-01 16019 0.137E-02 0.664E-05
RMM: 30 -0.119508155924E+02 0.81693E-03 -0.99465E-02 15932 0.137E-02 0.541E-05
RMM: 31 -0.119511850681E+02 -0.36948E-03 -0.10319E-01 15865 0.137E-02 0.661E-05
RMM: 32 -0.119511518444E+02 0.33224E-04 -0.10282E-01 15841 0.137E-02 0.604E-05
RMM: 33 -0.119507779837E+02 0.37386E-03 -0.99104E-02 15835 0.137E-02 0.693E-05
RMM: 34 -0.119516143925E+02 -0.83641E-03 -0.10744E-01 15769 0.137E-02 0.627E-05
RMM: 35 -0.119505678926E+02 0.10465E-02 -0.97002E-02 15775 0.137E-02 0.705E-05
RMM: 36 -0.119512863768E+02 -0.71848E-03 -0.10419E-01 15692 0.137E-02 0.672E-05
change of polarisation eV/A/(eV/A) component 1 : 25.104 0.002 0.014
dielectric tensor component 1 : 9.944 0.001 0.005
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117118966228E+02 -0.11712E+02 -0.66921E+01 16194 0.512E+00
RMM: 2 -0.131354325357E+02 -0.14235E+01 -0.84260E-01 15541 0.127E+00 0.602E+00
RMM: 3 -0.122393188729E+02 0.89611E+00 -0.17188E+00 15138 0.183E+00 0.302E+00
RMM: 4 -0.119006303420E+02 0.33869E+00 -0.85117E-01 15226 0.143E+00 0.105E+00
RMM: 5 -0.118007564702E+02 0.99874E-01 -0.51975E-02 15238 0.456E-01 0.280E-01
RMM: 6 -0.117781873398E+02 0.22569E-01 -0.15332E-02 16982 0.187E-01 0.143E-01
RMM: 7 -0.117603231615E+02 0.17864E-01 -0.40983E-03 16528 0.944E-02 0.610E-02
RMM: 8 -0.117590612357E+02 0.12619E-02 -0.14833E-03 17811 0.432E-02 0.144E-02
RMM: 9 -0.117575117941E+02 0.15494E-02 -0.44345E-04 17969 0.208E-02 0.586E-03
RMM: 10 -0.117574935671E+02 0.18227E-04 -0.33219E-04 18654 0.106E-02 0.607E-03
RMM: 11 -0.117575028851E+02 -0.93180E-05 0.27661E-04 18849 0.622E-03 0.128E-03
RMM: 12 -0.117574973667E+02 0.55184E-05 0.29197E-04 18979 0.426E-03 0.850E-04
RMM: 13 -0.117575082322E+02 -0.10866E-04 0.33827E-04 19147 0.334E-03 0.234E-04
RMM: 14 -0.117575085071E+02 -0.27495E-06 0.34076E-04 19018 0.294E-03 0.180E-04
RMM: 15 -0.117575081432E+02 0.36390E-06 0.34301E-04 18388 0.275E-03 0.762E-05
RMM: 16 -0.117575096165E+02 -0.14733E-05 0.33821E-04 17710 0.265E-03 0.606E-05
RMM: 17 -0.117575092696E+02 0.34688E-06 0.35321E-04 17154 0.261E-03 0.323E-05
RMM: 18 -0.117575092966E+02 -0.26961E-07 0.33268E-04 16789 0.260E-03 0.228E-05
RMM: 19 -0.117575088824E+02 0.41416E-06 0.34800E-04 16666 0.259E-03 0.193E-05
RMM: 20 -0.117575094027E+02 -0.52028E-06 0.33661E-04 16528 0.258E-03 0.178E-05
RMM: 21 -0.117575088535E+02 0.54913E-06 0.35740E-04 16442 0.258E-03 0.166E-05
RMM: 22 -0.117575089246E+02 -0.71020E-07 0.33884E-04 16362 0.258E-03 0.165E-05
change of polarisation eV/A/(eV/A) component 2 : 0.003 24.551 -0.002
dielectric tensor component 2 : 0.001 9.746 -0.001
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113274902589E+02 -0.11327E+02 -0.63531E+01 16250 0.517E+00
RMM: 2 -0.129741875343E+02 -0.16467E+01 -0.75725E-01 15628 0.132E+00 0.605E+00
RMM: 3 -0.120062101633E+02 0.96798E+00 -0.18248E+00 15129 0.189E+00 0.300E+00
RMM: 4 -0.116584135160E+02 0.34780E+00 -0.83820E-01 15534 0.139E+00 0.111E+00
RMM: 5 -0.115770704049E+02 0.81343E-01 -0.50525E-02 15554 0.450E-01 0.400E-01
RMM: 6 -0.115233117238E+02 0.53759E-01 -0.15682E-02 16741 0.201E-01 0.173E-01
RMM: 7 -0.115215302318E+02 0.17815E-02 -0.45736E-03 17141 0.970E-02 0.754E-02
RMM: 8 -0.115078973879E+02 0.13633E-01 -0.15431E-03 17772 0.472E-02 0.204E-02
RMM: 9 -0.115080891563E+02 -0.19177E-03 -0.87084E-04 18439 0.243E-02 0.618E-03
RMM: 10 -0.115072311815E+02 0.85797E-03 -0.62810E-04 18846 0.139E-02 0.372E-03
RMM: 11 -0.115073916331E+02 -0.16045E-03 -0.55239E-04 19090 0.953E-03 0.182E-03
RMM: 12 -0.115073088315E+02 0.82802E-04 -0.29062E-04 18872 0.774E-03 0.303E-04
RMM: 13 -0.115073546141E+02 -0.45783E-04 -0.30650E-04 19316 0.678E-03 0.259E-04
RMM: 14 -0.115073492855E+02 0.53285E-05 -0.31067E-04 19234 0.634E-03 0.123E-04
RMM: 15 -0.115073550282E+02 -0.57427E-05 -0.35899E-04 18777 0.613E-03 0.723E-05
RMM: 16 -0.115073524361E+02 0.25921E-05 -0.31760E-04 17863 0.603E-03 0.331E-05
RMM: 17 -0.115073576147E+02 -0.51786E-05 -0.35584E-04 17294 0.599E-03 0.280E-05
RMM: 18 -0.115073531577E+02 0.44570E-05 -0.32506E-04 17060 0.598E-03 0.266E-05
RMM: 19 -0.115073553119E+02 -0.21542E-05 -0.35354E-04 16971 0.597E-03 0.204E-05
RMM: 20 -0.115073512079E+02 0.41041E-05 -0.29644E-04 16857 0.597E-03 0.223E-05
RMM: 21 -0.115073522243E+02 -0.10164E-05 -0.31065E-04 16796 0.597E-03 0.183E-05
RMM: 22 -0.115073561020E+02 -0.38777E-05 -0.35212E-04 16714 0.597E-03 0.209E-05
RMM: 23 -0.115073504501E+02 0.56519E-05 -0.30703E-04 16614 0.597E-03 0.157E-05
RMM: 24 -0.115073562287E+02 -0.57786E-05 -0.35776E-04 16522 0.597E-03 0.200E-05
RMM: 25 -0.115073509728E+02 0.52559E-05 -0.31686E-04 16438 0.597E-03 0.174E-05
RMM: 26 -0.115073588929E+02 -0.79201E-05 -0.38547E-04 16380 0.597E-03 0.193E-05
change of polarisation eV/A/(eV/A) component 3 : 0.014 -0.002 24.053
dielectric tensor component 3 : 0.005 -0.001 9.569
Born effective charges drift removed