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 0.605068005012E+03 0.60507E+03 -0.54182E+04 5120 0.668E+02
DAV: 2 -0.990918307000E+02 -0.70416E+03 -0.69367E+03 7488 0.185E+02
DAV: 3 -0.139270253254E+03 -0.40178E+02 -0.40118E+02 10112 0.402E+01
DAV: 4 -0.139623371107E+03 -0.35312E+00 -0.35310E+00 7168 0.352E+00
DAV: 5 -0.139629425799E+03 -0.60547E-02 -0.60546E-02 8768 0.353E-01 0.311E+01
DAV: 6 -0.127722627411E+03 0.11907E+02 -0.32692E+01 6208 0.113E+01 0.160E+01
DAV: 7 -0.127756088161E+03 -0.33461E-01 -0.26592E+00 8640 0.327E+00 0.874E+00
DAV: 8 -0.127823857876E+03 -0.67770E-01 -0.83891E-01 6080 0.190E+00 0.154E+00
DAV: 9 -0.127770643233E+03 0.53215E-01 -0.29952E-01 7360 0.109E+00 0.487E-01
DAV: 10 -0.127771051284E+03 -0.40805E-03 -0.18632E-02 6976 0.315E-01 0.222E-01
DAV: 11 -0.127773062731E+03 -0.20114E-02 -0.29665E-03 7488 0.144E-01 0.133E-01
DAV: 12 -0.127772992619E+03 0.70112E-04 -0.67905E-04 7744 0.584E-02 0.356E-02
DAV: 13 -0.127773044189E+03 -0.51570E-04 -0.89838E-05 7552 0.203E-02 0.297E-02
DAV: 14 -0.127773041348E+03 0.28412E-05 -0.58138E-05 7552 0.164E-02 0.680E-03
DAV: 15 -0.127773041524E+03 -0.17615E-06 -0.51821E-06 7680 0.532E-03
1 F= -.12777304E+03 E0= -.12777304E+03 d E =-.118434E-24
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127773041604E+03 -0.79563E-07 -0.18406E-07 7936 0.102E-03
DAV: 2 -0.127773041604E+03 -0.14916E-09 -0.26849E-09 6016 0.118E-04
DAV: 3 -0.127773041604E+03 -0.11823E-09 -0.38553E-10 6400 0.384E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.650025624746E+03 -0.65003E+03 0.38217E+03 12420 0.131E+02
RMM: 2 -0.598519506377E+03 0.51506E+02 -0.18653E+02 10517 0.285E+01
RMM: 3 -0.606223133470E+03 -0.77036E+01 -0.41137E+01 13112 0.959E+00
RMM: 4 -0.607637740826E+03 -0.14146E+01 -0.10507E+01 13755 0.400E+00
RMM: 5 -0.607936306905E+03 -0.29857E+00 -0.19996E+00 13813 0.161E+00
RMM: 6 -0.607943929931E+03 -0.76230E-02 -0.14776E-01 13899 0.678E-01
RMM: 7 -0.607992257249E+03 -0.48327E-01 -0.22055E-01 13934 0.294E-01
RMM: 8 -0.607982774720E+03 0.94825E-02 0.11168E-02 14103 0.137E-01
RMM: 9 -0.607978036086E+03 0.47386E-02 0.19834E-02 14338 0.696E-02
RMM: 10 -0.607979617434E+03 -0.15813E-02 -0.17905E-02 14562 0.377E-02
RMM: 11 -0.607977723055E+03 0.18944E-02 0.41496E-03 14758 0.227E-02
RMM: 12 -0.607979388765E+03 -0.16657E-02 -0.17024E-02 14780 0.152E-02
RMM: 13 -0.607979130643E+03 0.25812E-03 -0.17256E-02 14807 0.116E-02
RMM: 14 -0.607979440405E+03 -0.30976E-03 -0.21083E-02 14783 0.990E-03
RMM: 15 -0.607979150759E+03 0.28965E-03 -0.18257E-02 14737 0.902E-03
RMM: 16 -0.607979352079E+03 -0.20132E-03 -0.22239E-02 14658 0.860E-03
RMM: 17 -0.607979053992E+03 0.29809E-03 -0.16548E-02 14593 0.839E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.642077158274E+03 -0.64208E+03 0.38732E+03 12322 0.129E+02
RMM: 2 -0.597433779217E+03 0.44643E+02 -0.18283E+02 10393 0.283E+01
RMM: 3 -0.605259086224E+03 -0.78253E+01 -0.41038E+01 12829 0.944E+00
RMM: 4 -0.606652828544E+03 -0.13937E+01 -0.10312E+01 13560 0.390E+00
RMM: 5 -0.606927069860E+03 -0.27424E+00 -0.17308E+00 13754 0.152E+00
RMM: 6 -0.606966521174E+03 -0.39451E-01 -0.32954E-01 13862 0.622E-01
RMM: 7 -0.606973200949E+03 -0.66798E-02 -0.13433E-01 13931 0.268E-01
RMM: 8 -0.606975445806E+03 -0.22449E-02 -0.73782E-02 14137 0.125E-01
RMM: 9 -0.606975851892E+03 -0.40609E-03 -0.83817E-02 14317 0.638E-02
RMM: 10 -0.606975345610E+03 0.50628E-03 -0.49735E-02 14507 0.349E-02
RMM: 11 -0.606975946199E+03 -0.60059E-03 -0.72869E-02 14707 0.213E-02
RMM: 12 -0.606975468322E+03 0.47788E-03 -0.58733E-02 14677 0.144E-02
RMM: 13 -0.606975953158E+03 -0.48484E-03 -0.67449E-02 14727 0.112E-02
RMM: 14 -0.606975420112E+03 0.53305E-03 -0.58507E-02 14705 0.957E-03
RMM: 15 -0.606976029006E+03 -0.60889E-03 -0.66826E-02 14659 0.877E-03
RMM: 16 -0.606975341095E+03 0.68791E-03 -0.58528E-02 14633 0.839E-03
RMM: 17 -0.606976089485E+03 -0.74839E-03 -0.67715E-02 14583 0.821E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.649803638359E+03 -0.64980E+03 0.38211E+03 12452 0.132E+02
RMM: 2 -0.597344973061E+03 0.52459E+02 -0.18895E+02 10532 0.284E+01
RMM: 3 -0.605007965825E+03 -0.76630E+01 -0.41359E+01 13021 0.952E+00
RMM: 4 -0.606264849071E+03 -0.12569E+01 -0.10282E+01 13788 0.397E+00
RMM: 5 -0.606547113844E+03 -0.28226E+00 -0.17479E+00 13855 0.161E+00
RMM: 6 -0.606575354706E+03 -0.28241E-01 0.59285E-03 13938 0.678E-01
RMM: 7 -0.606587490852E+03 -0.12136E-01 0.14990E-01 13995 0.295E-01
RMM: 8 -0.606617442461E+03 -0.29952E-01 -0.10239E-02 14125 0.138E-01
RMM: 9 -0.606618370157E+03 -0.92770E-03 0.10821E-02 14375 0.705E-02
RMM: 10 -0.606619524235E+03 -0.11541E-02 -0.37056E-02 14595 0.384E-02
RMM: 11 -0.606619200909E+03 0.32333E-03 -0.99869E-03 14757 0.233E-02
RMM: 12 -0.606619685423E+03 -0.48451E-03 -0.27590E-02 14796 0.159E-02
RMM: 13 -0.606619837593E+03 -0.15217E-03 -0.26230E-02 14806 0.124E-02
RMM: 14 -0.606619957915E+03 -0.12032E-03 -0.32740E-02 14756 0.107E-02
RMM: 15 -0.606620018156E+03 -0.60240E-04 -0.25069E-02 14717 0.988E-03
RMM: 16 -0.606619576364E+03 0.44179E-03 -0.24736E-02 14659 0.948E-03
RMM: 17 -0.606620177011E+03 -0.60065E-03 -0.30759E-02 14600 0.927E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118501567885E+02 -0.11850E+02 -0.68059E+01 12398 0.514E+00
RMM: 2 -0.134373686648E+02 -0.15872E+01 -0.76424E-01 11775 0.130E+00
RMM: 3 -0.134933519177E+02 -0.55983E-01 -0.21282E-01 13781 0.472E-01
RMM: 4 -0.135006347914E+02 -0.72829E-02 -0.31112E-02 14112 0.176E-01
RMM: 5 -0.135017339765E+02 -0.10992E-02 -0.53933E-03 14207 0.703E-02
RMM: 6 -0.135018940935E+02 -0.16012E-03 -0.90475E-04 14174 0.306E-02
RMM: 7 -0.135019226524E+02 -0.28559E-04 -0.53614E-04 14077 0.144E-02
RMM: 8 -0.135019284669E+02 -0.58145E-05 -0.57967E-05 13891 0.708E-03
RMM: 9 -0.135019302013E+02 -0.17343E-05 -0.16778E-04 13720 0.365E-03
RMM: 10 -0.135019306084E+02 -0.40714E-06 -0.46086E-06 13420 0.194E-03
change of polarisation eV/A/(eV/A) component 1 : 27.004 -0.121 0.059
dielectric tensor component 1 : 10.620 -0.043 0.021
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118316687412E+02 -0.11832E+02 -0.68128E+01 12342 0.509E+00
RMM: 2 -0.131387699538E+02 -0.13071E+01 -0.86385E-01 11634 0.126E+00
RMM: 3 -0.131856106050E+02 -0.46841E-01 -0.16902E-01 13474 0.434E-01
RMM: 4 -0.131921894809E+02 -0.65789E-02 -0.25929E-02 13895 0.161E-01
RMM: 5 -0.131931051463E+02 -0.91567E-03 -0.48408E-03 14038 0.652E-02
RMM: 6 -0.131932623491E+02 -0.15720E-03 -0.79350E-04 14042 0.290E-02
RMM: 7 -0.131932940273E+02 -0.31678E-04 -0.70238E-04 13959 0.137E-02
RMM: 8 -0.131933013739E+02 -0.73466E-05 0.74406E-05 13703 0.679E-03
RMM: 9 -0.131933034974E+02 -0.21235E-05 -0.18876E-04 13386 0.352E-03
RMM: 10 -0.131933041059E+02 -0.60854E-06 0.22496E-05 12952 0.188E-03
RMM: 11 -0.131933043014E+02 -0.19553E-06 -0.57782E-05 12434 0.108E-03
RMM: 12 -0.131933043647E+02 -0.63242E-07 0.11882E-05 11494 0.684E-04
RMM: 13 -0.131933043864E+02 -0.21678E-07 -0.21009E-05 10712 0.496E-04
RMM: 14 -0.131933043944E+02 -0.80538E-08 0.56197E-06 10117 0.405E-04
change of polarisation eV/A/(eV/A) component 2 : -0.121 26.387 -0.110
dielectric tensor component 2 : -0.043 10.400 -0.039
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114564847368E+02 -0.11456E+02 -0.64810E+01 12381 0.515E+00
RMM: 2 -0.130019280241E+02 -0.15454E+01 -0.77836E-01 11840 0.131E+00
RMM: 3 -0.130544476812E+02 -0.52520E-01 -0.18333E-01 13745 0.466E-01
RMM: 4 -0.130610915721E+02 -0.66439E-02 -0.27711E-02 14110 0.177E-01
RMM: 5 -0.130620841627E+02 -0.99259E-03 -0.49329E-03 14214 0.707E-02
RMM: 6 -0.130622367593E+02 -0.15260E-03 -0.82934E-04 14194 0.312E-02
RMM: 7 -0.130622650153E+02 -0.28256E-04 -0.66419E-04 14111 0.146E-02
RMM: 8 -0.130622716497E+02 -0.66344E-05 -0.14528E-05 13841 0.727E-03
RMM: 9 -0.130622734257E+02 -0.17761E-05 -0.18936E-04 13668 0.375E-03
RMM: 10 -0.130622739034E+02 -0.47764E-06 0.13560E-05 13394 0.201E-03
RMM: 11 -0.130622740340E+02 -0.13063E-06 -0.53616E-05 12792 0.115E-03
RMM: 12 -0.130622740759E+02 -0.41899E-07 0.10852E-05 11806 0.723E-04
RMM: 13 -0.130622740856E+02 -0.97077E-08 -0.18417E-05 10768 0.527E-04
RMM: 14 -0.130622740892E+02 -0.35817E-08 0.61986E-06 10152 0.440E-04
change of polarisation eV/A/(eV/A) component 3 : 0.059 -0.110 26.125
dielectric tensor component 3 : 0.021 -0.039 10.307
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118501567885E+02 -0.11850E+02 -0.68059E+01 12398 0.514E+00
RMM: 2 -0.134373686648E+02 -0.15872E+01 -0.76424E-01 11775 0.130E+00 0.603E+00
RMM: 3 -0.125712105725E+02 0.86616E+00 -0.17114E+00 11444 0.184E+00 0.301E+00
RMM: 4 -0.122200665321E+02 0.35114E+00 -0.86442E-01 11654 0.144E+00 0.104E+00
RMM: 5 -0.121123832295E+02 0.10768E+00 -0.67406E-02 11588 0.467E-01 0.231E-01
RMM: 6 -0.120979404538E+02 0.14443E-01 -0.30527E-02 13154 0.186E-01 0.132E-01
RMM: 7 -0.120822228120E+02 0.15718E-01 -0.13438E-02 12781 0.932E-02 0.596E-02
RMM: 8 -0.120794263688E+02 0.27964E-02 -0.10343E-02 13674 0.425E-02 0.163E-02
RMM: 9 -0.120783788179E+02 0.10476E-02 -0.94356E-03 13990 0.202E-02 0.519E-03
RMM: 10 -0.120781007872E+02 0.27803E-03 -0.92181E-03 14422 0.107E-02 0.386E-03
RMM: 11 -0.120780946638E+02 0.61234E-05 -0.91646E-03 14426 0.683E-03 0.155E-03
RMM: 12 -0.120781233025E+02 -0.28639E-04 -0.91195E-03 14427 0.515E-03 0.334E-04
RMM: 13 -0.120781403497E+02 -0.17047E-04 -0.91571E-03 14486 0.428E-03 0.310E-04
RMM: 14 -0.120781327203E+02 0.76294E-05 -0.90700E-03 14172 0.387E-03 0.114E-04
RMM: 15 -0.120781397224E+02 -0.70021E-05 -0.91271E-03 13446 0.369E-03 0.867E-05
RMM: 16 -0.120781346450E+02 0.50774E-05 -0.90669E-03 12524 0.360E-03 0.226E-05
RMM: 17 -0.120781457033E+02 -0.11058E-04 -0.91664E-03 12066 0.356E-03 0.296E-05
RMM: 18 -0.120781353201E+02 0.10383E-04 -0.90621E-03 11761 0.354E-03 0.159E-05
RMM: 19 -0.120781462425E+02 -0.10922E-04 -0.91593E-03 11624 0.354E-03 0.182E-05
RMM: 20 -0.120781403399E+02 0.59026E-05 -0.91058E-03 11493 0.353E-03 0.111E-05
RMM: 21 -0.120781441257E+02 -0.37858E-05 -0.91379E-03 11396 0.353E-03 0.145E-05
RMM: 22 -0.120781389501E+02 0.51755E-05 -0.90900E-03 11255 0.353E-03 0.115E-05
RMM: 23 -0.120781461825E+02 -0.72324E-05 -0.91595E-03 11204 0.353E-03 0.154E-05
RMM: 24 -0.120781384413E+02 0.77412E-05 -0.90905E-03 11069 0.353E-03 0.118E-05
RMM: 25 -0.120781482346E+02 -0.97933E-05 -0.91832E-03 10948 0.353E-03 0.163E-05
RMM: 26 -0.120781347822E+02 0.13452E-04 -0.90556E-03 10840 0.353E-03 0.133E-05
RMM: 27 -0.120781457083E+02 -0.10926E-04 -0.91567E-03 10765 0.353E-03 0.179E-05
RMM: 28 -0.120781431600E+02 0.25483E-05 -0.91400E-03 10737 0.353E-03 0.150E-05
RMM: 29 -0.120781463843E+02 -0.32243E-05 -0.91660E-03 10656 0.353E-03 0.182E-05
RMM: 30 -0.120781390602E+02 0.73241E-05 -0.91001E-03 10590 0.353E-03 0.184E-05
RMM: 31 -0.120781478762E+02 -0.88161E-05 -0.91801E-03 10570 0.353E-03 0.215E-05
RMM: 32 -0.120781368015E+02 0.11075E-04 -0.90826E-03 10491 0.353E-03 0.216E-05
RMM: 33 -0.120781452275E+02 -0.84260E-05 -0.91495E-03 10496 0.353E-03 0.242E-05
RMM: 34 -0.120781441390E+02 0.10885E-05 -0.91502E-03 10420 0.353E-03 0.217E-05
RMM: 35 -0.120781505250E+02 -0.63860E-05 -0.92007E-03 10397 0.353E-03 0.229E-05
change of polarisation eV/A/(eV/A) component 1 : 25.220 -0.117 0.061
dielectric tensor component 1 : 9.985 -0.042 0.022
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118316686888E+02 -0.11832E+02 -0.68128E+01 16110 0.509E+00
RMM: 2 -0.131387699307E+02 -0.13071E+01 -0.86385E-01 15354 0.126E+00 0.602E+00
RMM: 3 -0.122410917156E+02 0.89768E+00 -0.17017E+00 14941 0.183E+00 0.302E+00
RMM: 4 -0.119038404719E+02 0.33725E+00 -0.84706E-01 15049 0.142E+00 0.105E+00
RMM: 5 -0.118077183391E+02 0.96122E-01 -0.51190E-02 15103 0.452E-01 0.282E-01
RMM: 6 -0.117824199816E+02 0.25298E-01 -0.14343E-02 16838 0.184E-01 0.142E-01
RMM: 7 -0.117667779930E+02 0.15642E-01 -0.34029E-03 16486 0.922E-02 0.621E-02
RMM: 8 -0.117636826774E+02 0.30953E-02 -0.10071E-03 17668 0.414E-02 0.166E-02
RMM: 9 -0.117626709599E+02 0.10117E-02 0.69875E-05 17964 0.199E-02 0.521E-03
RMM: 10 -0.117623890971E+02 0.28186E-03 0.37399E-04 18681 0.980E-03 0.490E-03
RMM: 11 -0.117623998488E+02 -0.10752E-04 -0.89383E-05 18804 0.561E-03 0.166E-03
RMM: 12 -0.117624159621E+02 -0.16113E-04 -0.34261E-05 18692 0.385E-03 0.455E-04
RMM: 13 -0.117624367218E+02 -0.20760E-04 0.11023E-04 18914 0.294E-03 0.462E-04
RMM: 14 -0.117624399655E+02 -0.32437E-05 0.26705E-05 18586 0.251E-03 0.118E-04
RMM: 15 -0.117624276402E+02 0.12325E-04 0.11732E-04 17731 0.230E-03 0.136E-04
RMM: 16 -0.117624349262E+02 -0.72859E-05 0.63355E-05 16653 0.220E-03 0.280E-05
RMM: 17 -0.117624313219E+02 0.36043E-05 0.10364E-04 15989 0.215E-03 0.468E-05
RMM: 18 -0.117624355981E+02 -0.42762E-05 0.61847E-05 15608 0.213E-03 0.236E-05
RMM: 19 -0.117624308039E+02 0.47941E-05 0.10506E-04 15375 0.212E-03 0.342E-05
RMM: 20 -0.117624329133E+02 -0.21094E-05 0.86584E-05 15257 0.212E-03 0.187E-05
RMM: 21 -0.117624315303E+02 0.13831E-05 0.97849E-05 15155 0.212E-03 0.273E-05
RMM: 22 -0.117624336021E+02 -0.20718E-05 0.74195E-05 15035 0.212E-03 0.616E-06
change of polarisation eV/A/(eV/A) component 2 : -0.000 24.554 0.000
dielectric tensor component 2 : -0.000 9.747 0.000
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114564847368E+02 -0.11456E+02 -0.64810E+01 12381 0.515E+00
RMM: 2 -0.130019280241E+02 -0.15454E+01 -0.77836E-01 11840 0.131E+00 0.604E+00
RMM: 3 -0.120277249960E+02 0.97420E+00 -0.18113E+00 11434 0.189E+00 0.300E+00
RMM: 4 -0.117002773420E+02 0.32745E+00 -0.82074E-01 11758 0.139E+00 0.111E+00
RMM: 5 -0.116036823592E+02 0.96595E-01 -0.48580E-02 11783 0.447E-01 0.391E-01
RMM: 6 -0.115656233664E+02 0.38059E-01 -0.13642E-02 12721 0.196E-01 0.165E-01
RMM: 7 -0.115495532379E+02 0.16070E-01 -0.29406E-03 12740 0.970E-02 0.629E-02
RMM: 8 -0.115458205685E+02 0.37327E-02 -0.83447E-04 13680 0.438E-02 0.137E-02
RMM: 9 -0.115443688788E+02 0.14517E-02 -0.16111E-04 13932 0.213E-02 0.608E-03
RMM: 10 -0.115443682437E+02 0.63510E-06 0.94105E-04 14354 0.105E-02 0.582E-03
RMM: 11 -0.115444483626E+02 -0.80119E-04 0.22084E-04 14315 0.607E-03 0.177E-03
RMM: 12 -0.115444647767E+02 -0.16414E-04 -0.36171E-04 14470 0.401E-03 0.529E-04
RMM: 13 -0.115444768533E+02 -0.12077E-04 -0.25841E-04 14488 0.301E-03 0.390E-04
RMM: 14 -0.115444764888E+02 0.36455E-06 -0.33230E-04 14289 0.254E-03 0.948E-05
RMM: 15 -0.115444765133E+02 -0.24513E-07 -0.28771E-04 13540 0.232E-03 0.162E-04
RMM: 16 -0.115444785279E+02 -0.20146E-05 -0.26913E-04 12719 0.222E-03 0.431E-05
RMM: 17 -0.115444790257E+02 -0.49776E-06 -0.30269E-04 12047 0.218E-03 0.713E-05
RMM: 18 -0.115444754413E+02 0.35844E-05 -0.25761E-04 11789 0.216E-03 0.264E-05
RMM: 19 -0.115444770194E+02 -0.15782E-05 -0.32604E-04 11582 0.216E-03 0.449E-05
RMM: 20 -0.115444770011E+02 0.18383E-07 -0.33935E-04 11477 0.215E-03 0.131E-05
RMM: 21 -0.115444786541E+02 -0.16531E-05 -0.31556E-04 11352 0.215E-03 0.306E-05
RMM: 22 -0.115444781059E+02 0.54828E-06 -0.29837E-04 11236 0.215E-03 0.130E-05
RMM: 23 -0.115444761869E+02 0.19189E-05 -0.29662E-04 11180 0.215E-03 0.254E-05
RMM: 24 -0.115444760462E+02 0.14073E-06 -0.29221E-04 11034 0.215E-03 0.151E-05
RMM: 25 -0.115444763890E+02 -0.34277E-06 -0.29967E-04 10957 0.215E-03 0.250E-05
RMM: 26 -0.115444771276E+02 -0.73862E-06 -0.30180E-04 10854 0.215E-03 0.160E-05
RMM: 27 -0.115444758266E+02 0.13010E-05 -0.29325E-04 10730 0.215E-03 0.246E-05
RMM: 28 -0.115444741867E+02 0.16399E-05 -0.28363E-04 10593 0.215E-03 0.173E-05
RMM: 29 -0.115444781730E+02 -0.39863E-05 -0.31632E-04 10514 0.215E-03 0.239E-05
RMM: 30 -0.115444795938E+02 -0.14208E-05 -0.34429E-04 10471 0.215E-03 0.175E-05
RMM: 31 -0.115444773989E+02 0.21949E-05 -0.30807E-04 10387 0.215E-03 0.228E-05
RMM: 32 -0.115444759002E+02 0.14986E-05 -0.29602E-04 10320 0.215E-03 0.178E-05
RMM: 33 -0.115444765519E+02 -0.65168E-06 -0.30026E-04 10286 0.215E-03 0.226E-05
RMM: 34 -0.115444761309E+02 0.42102E-06 -0.29149E-04 10263 0.215E-03 0.185E-05
RMM: 35 -0.115444755386E+02 0.59230E-06 -0.28238E-04 10167 0.215E-03 0.230E-05
RMM: 36 -0.115444732528E+02 0.22858E-05 -0.26312E-04 10110 0.215E-03 0.190E-05
RMM: 37 -0.115444758922E+02 -0.26394E-05 -0.27750E-04 10087 0.215E-03 0.228E-05
RMM: 38 -0.115444795454E+02 -0.36532E-05 -0.32441E-04 10053 0.215E-03 0.188E-05
RMM: 39 -0.115444785366E+02 0.10088E-05 -0.30446E-04 10009 0.215E-03 0.226E-05
RMM: 40 -0.115444757346E+02 0.28020E-05 -0.28717E-04 10023 0.215E-03 0.189E-05
RMM: 41 -0.115444756585E+02 0.76099E-07 -0.28987E-04 9911 0.215E-03 0.226E-05
RMM: 42 -0.115444754596E+02 0.19897E-06 -0.28639E-04 9961 0.215E-03 0.184E-05
RMM: 43 -0.115444757611E+02 -0.30153E-06 -0.29359E-04 9896 0.215E-03 0.226E-05
RMM: 44 -0.115444764513E+02 -0.69020E-06 -0.29711E-04 9876 0.215E-03 0.187E-05
RMM: 45 -0.115444769377E+02 -0.48641E-06 -0.30519E-04 9868 0.215E-03 0.220E-05
RMM: 46 -0.115444766049E+02 0.33284E-06 -0.30129E-04 9848 0.215E-03 0.186E-05
RMM: 47 -0.115444769470E+02 -0.34218E-06 -0.30534E-04 9799 0.215E-03 0.222E-05
RMM: 48 -0.115444757796E+02 0.11674E-05 -0.29815E-04 9796 0.215E-03 0.186E-05
RMM: 49 -0.115444751796E+02 0.59999E-06 -0.28546E-04 9783 0.215E-03 0.206E-05
change of polarisation eV/A/(eV/A) component 3 : 0.061 -0.110 24.108
dielectric tensor component 3 : 0.022 -0.039 9.589
Born effective charges drift removed