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 0.603680230469E+03 0.60368E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.989394998723E+02 -0.70262E+03 -0.69212E+03 9600 0.185E+02
DAV: 3 -0.139279643294E+03 -0.40340E+02 -0.40277E+02 12992 0.402E+01
DAV: 4 -0.139646505634E+03 -0.36686E+00 -0.36682E+00 9216 0.358E+00
DAV: 5 -0.139652920590E+03 -0.64150E-02 -0.64149E-02 11200 0.364E-01 0.311E+01
DAV: 6 -0.127718632527E+03 0.11934E+02 -0.32784E+01 8128 0.113E+01 0.159E+01
DAV: 7 -0.127753491836E+03 -0.34859E-01 -0.26594E+00 11200 0.327E+00 0.875E+00
DAV: 8 -0.127821292833E+03 -0.67801E-01 -0.83973E-01 8000 0.190E+00 0.153E+00
DAV: 9 -0.127767998965E+03 0.53294E-01 -0.30036E-01 9664 0.109E+00 0.488E-01
DAV: 10 -0.127768401546E+03 -0.40258E-03 -0.18897E-02 9088 0.317E-01 0.223E-01
DAV: 11 -0.127770387416E+03 -0.19859E-02 -0.29587E-03 9728 0.144E-01 0.133E-01
DAV: 12 -0.127770311526E+03 0.75890E-04 -0.73291E-04 10048 0.603E-02 0.350E-02
DAV: 13 -0.127770361960E+03 -0.50434E-04 -0.98159E-05 9664 0.213E-02 0.300E-02
DAV: 14 -0.127770358837E+03 0.31222E-05 -0.57137E-05 9792 0.163E-02 0.674E-03
DAV: 15 -0.127770359014E+03 -0.17622E-06 -0.51768E-06 9792 0.530E-03
1 F= -.12777036E+03 E0= -.12777036E+03 d E =-.682701E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127770359087E+03 -0.73556E-07 -0.16853E-07 10240 0.984E-04
DAV: 2 -0.127770359087E+03 -0.19281E-09 -0.25297E-09 7872 0.115E-04
DAV: 3 -0.127770359087E+03 -0.92768E-10 -0.37299E-10 8256 0.379E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.650038944358E+03 -0.65004E+03 0.38177E+03 16257 0.131E+02
RMM: 2 -0.598649169376E+03 0.51390E+02 -0.18838E+02 13734 0.285E+01
RMM: 3 -0.606181027785E+03 -0.75319E+01 -0.40974E+01 17185 0.957E+00
RMM: 4 -0.607546218734E+03 -0.13652E+01 -0.10311E+01 18037 0.400E+00
RMM: 5 -0.607848241154E+03 -0.30202E+00 -0.18802E+00 17975 0.163E+00
RMM: 6 -0.607875969132E+03 -0.27728E-01 -0.25317E-01 18094 0.690E-01
RMM: 7 -0.607900075611E+03 -0.24106E-01 -0.34723E-02 18157 0.303E-01
RMM: 8 -0.607910953292E+03 -0.10878E-01 -0.82597E-02 18295 0.141E-01
RMM: 9 -0.607904675856E+03 0.62774E-02 0.27104E-02 18469 0.710E-02
RMM: 10 -0.607907770030E+03 -0.30942E-02 -0.16674E-02 18701 0.374E-02
RMM: 11 -0.607907687550E+03 0.82480E-04 -0.38513E-04 19015 0.216E-02
RMM: 12 -0.607907738244E+03 -0.50694E-04 -0.45544E-03 19150 0.137E-02
RMM: 13 -0.607907546213E+03 0.19203E-03 0.21881E-03 19268 0.999E-03
RMM: 14 -0.607907847086E+03 -0.30087E-03 -0.36175E-03 19307 0.814E-03
RMM: 15 -0.607907552981E+03 0.29411E-03 0.25135E-04 19322 0.719E-03
RMM: 16 -0.607907501351E+03 0.51630E-04 0.15362E-03 19280 0.671E-03
RMM: 17 -0.607907418507E+03 0.82844E-04 0.12267E-03 19223 0.646E-03
RMM: 18 -0.607907455753E+03 -0.37246E-04 0.13447E-03 19148 0.634E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.642472579742E+03 -0.64247E+03 0.38704E+03 16148 0.129E+02
RMM: 2 -0.597826231231E+03 0.44646E+02 -0.18445E+02 13631 0.282E+01
RMM: 3 -0.605640054878E+03 -0.78138E+01 -0.41313E+01 16930 0.952E+00
RMM: 4 -0.607038891691E+03 -0.13988E+01 -0.10426E+01 17870 0.397E+00
RMM: 5 -0.607320390225E+03 -0.28150E+00 -0.16697E+00 17996 0.154E+00
RMM: 6 -0.607358610017E+03 -0.38220E-01 -0.28404E-01 18117 0.631E-01
RMM: 7 -0.607370075016E+03 -0.11465E-01 -0.84519E-02 18149 0.272E-01
RMM: 8 -0.607372872183E+03 -0.27972E-02 -0.25129E-02 18346 0.127E-01
RMM: 9 -0.607372369777E+03 0.50241E-03 -0.13827E-02 18514 0.633E-02
RMM: 10 -0.607372705961E+03 -0.33618E-03 -0.27898E-03 18712 0.334E-02
RMM: 11 -0.607372649276E+03 0.56685E-04 -0.12146E-03 19011 0.195E-02
RMM: 12 -0.607372634848E+03 0.14428E-04 0.45763E-04 19113 0.123E-02
RMM: 13 -0.607372645698E+03 -0.10850E-04 0.39700E-04 19273 0.892E-03
RMM: 14 -0.607372626341E+03 0.19357E-04 0.32790E-04 19293 0.721E-03
RMM: 15 -0.607372643827E+03 -0.17486E-04 -0.23181E-04 19333 0.635E-03
RMM: 16 -0.607372622226E+03 0.21600E-04 0.34242E-04 19314 0.590E-03
RMM: 17 -0.607372656521E+03 -0.34295E-04 0.78027E-05 19233 0.568E-03
RMM: 18 -0.607372614401E+03 0.42121E-04 0.39576E-04 19160 0.557E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.649762223660E+03 -0.64976E+03 0.38232E+03 16319 0.132E+02
RMM: 2 -0.597845781853E+03 0.51916E+02 -0.18919E+02 13773 0.283E+01
RMM: 3 -0.605452976520E+03 -0.76072E+01 -0.41065E+01 17131 0.950E+00
RMM: 4 -0.606753699440E+03 -0.13007E+01 -0.10220E+01 18047 0.397E+00
RMM: 5 -0.607043989374E+03 -0.29029E+00 -0.17078E+00 18074 0.162E+00
RMM: 6 -0.607105122240E+03 -0.61133E-01 -0.34299E-01 18159 0.683E-01
RMM: 7 -0.607106812890E+03 -0.16906E-02 0.10641E-01 18200 0.297E-01
RMM: 8 -0.607121659352E+03 -0.14846E-01 0.25282E-02 18350 0.139E-01
RMM: 9 -0.607120204912E+03 0.14544E-02 0.21275E-02 18541 0.700E-02
RMM: 10 -0.607120248865E+03 -0.43952E-04 0.35819E-02 18774 0.371E-02
RMM: 11 -0.607120642937E+03 -0.39407E-03 0.19471E-02 19076 0.215E-02
RMM: 12 -0.607120543384E+03 0.99552E-04 0.29230E-02 19194 0.138E-02
RMM: 13 -0.607120634900E+03 -0.91515E-04 0.20856E-02 19342 0.102E-02
RMM: 14 -0.607120627627E+03 0.72724E-05 0.23339E-02 19384 0.834E-03
RMM: 15 -0.607120603229E+03 0.24399E-04 0.22982E-02 19392 0.743E-03
RMM: 16 -0.607120754546E+03 -0.15132E-03 0.23466E-02 19363 0.697E-03
RMM: 17 -0.607120639707E+03 0.11484E-03 0.21163E-02 19315 0.672E-03
RMM: 18 -0.607120720935E+03 -0.81228E-04 0.22467E-02 19264 0.660E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118265467758E+02 -0.11827E+02 -0.67861E+01 16202 0.514E+00
RMM: 2 -0.134072066534E+02 -0.15807E+01 -0.76258E-01 15371 0.130E+00
RMM: 3 -0.134635050308E+02 -0.56298E-01 -0.21137E-01 18114 0.471E-01
RMM: 4 -0.134707956541E+02 -0.72906E-02 -0.32056E-02 18513 0.178E-01
RMM: 5 -0.134719064992E+02 -0.11108E-02 -0.55891E-03 18585 0.717E-02
RMM: 6 -0.134720718556E+02 -0.16536E-03 -0.90054E-04 18521 0.314E-02
RMM: 7 -0.134721013476E+02 -0.29492E-04 -0.55106E-04 18336 0.148E-02
RMM: 8 -0.134721074320E+02 -0.60844E-05 -0.62658E-06 18055 0.731E-03
RMM: 9 -0.134721092179E+02 -0.17859E-05 -0.18074E-04 17959 0.375E-03
RMM: 10 -0.134721096501E+02 -0.43221E-06 0.12854E-05 17690 0.198E-03
RMM: 11 -0.134721097866E+02 -0.13651E-06 -0.51686E-05 16845 0.109E-03
RMM: 12 -0.134721098259E+02 -0.39311E-07 0.70942E-06 15475 0.669E-04
change of polarisation eV/A/(eV/A) component 1 : 26.944 -0.006 -0.041
dielectric tensor component 1 : 10.599 -0.002 -0.015
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118299925228E+02 -0.11830E+02 -0.68059E+01 16101 0.510E+00
RMM: 2 -0.131634072394E+02 -0.13334E+01 -0.86796E-01 15296 0.127E+00
RMM: 3 -0.132102374432E+02 -0.46830E-01 -0.17206E-01 17850 0.441E-01
RMM: 4 -0.132170012565E+02 -0.67638E-02 -0.27038E-02 18308 0.166E-01
RMM: 5 -0.132179507738E+02 -0.94952E-03 -0.50631E-03 18485 0.678E-02
RMM: 6 -0.132181130005E+02 -0.16223E-03 -0.10599E-03 18441 0.303E-02
RMM: 7 -0.132181452880E+02 -0.32288E-04 -0.79337E-04 18340 0.143E-02
RMM: 8 -0.132181527804E+02 -0.74924E-05 0.37992E-06 17974 0.707E-03
RMM: 9 -0.132181549364E+02 -0.21560E-05 -0.22622E-04 17754 0.365E-03
RMM: 10 -0.132181555715E+02 -0.63509E-06 0.23399E-05 17308 0.193E-03
RMM: 11 -0.132181557642E+02 -0.19274E-06 -0.70942E-05 16565 0.110E-03
RMM: 12 -0.132181558277E+02 -0.63479E-07 0.11700E-05 15202 0.677E-04
RMM: 13 -0.132181558491E+02 -0.21348E-07 -0.22510E-05 13976 0.479E-04
RMM: 14 -0.132181558588E+02 -0.97713E-08 0.44027E-06 13153 0.384E-04
change of polarisation eV/A/(eV/A) component 2 : -0.006 26.436 0.007
dielectric tensor component 2 : -0.002 10.418 0.002
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114187833853E+02 -0.11419E+02 -0.64485E+01 16186 0.515E+00
RMM: 2 -0.129568231812E+02 -0.15380E+01 -0.77758E-01 15428 0.131E+00
RMM: 3 -0.130097199001E+02 -0.52897E-01 -0.18678E-01 18056 0.472E-01
RMM: 4 -0.130164237130E+02 -0.67038E-02 -0.28656E-02 18475 0.180E-01
RMM: 5 -0.130174372400E+02 -0.10135E-02 -0.50584E-03 18566 0.724E-02
RMM: 6 -0.130175940084E+02 -0.15677E-03 -0.90882E-04 18551 0.323E-02
RMM: 7 -0.130176231545E+02 -0.29146E-04 -0.62434E-04 18436 0.151E-02
RMM: 8 -0.130176300189E+02 -0.68643E-05 0.40921E-06 18104 0.751E-03
RMM: 9 -0.130176318155E+02 -0.17967E-05 -0.16620E-04 17909 0.386E-03
RMM: 10 -0.130176323070E+02 -0.49145E-06 0.13966E-05 17686 0.205E-03
RMM: 11 -0.130176324377E+02 -0.13069E-06 -0.51235E-05 17086 0.115E-03
RMM: 12 -0.130176324788E+02 -0.41161E-07 0.87832E-06 15713 0.705E-04
change of polarisation eV/A/(eV/A) component 3 : -0.041 0.007 26.035
dielectric tensor component 3 : -0.015 0.002 10.275
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118265467758E+02 -0.11827E+02 -0.67861E+01 16202 0.514E+00
RMM: 2 -0.134072066534E+02 -0.15807E+01 -0.76258E-01 15371 0.130E+00 0.603E+00
RMM: 3 -0.125466461865E+02 0.86056E+00 -0.17133E+00 15084 0.184E+00 0.301E+00
RMM: 4 -0.122024924335E+02 0.34415E+00 -0.87969E-01 15334 0.145E+00 0.103E+00
RMM: 5 -0.120963339895E+02 0.10616E+00 -0.55294E-02 15231 0.470E-01 0.229E-01
RMM: 6 -0.120813818538E+02 0.14952E-01 -0.16338E-02 17226 0.187E-01 0.131E-01
RMM: 7 -0.120662170098E+02 0.15165E-01 -0.36839E-03 16654 0.939E-02 0.605E-02
RMM: 8 -0.120635996489E+02 0.26174E-02 -0.11120E-03 17772 0.426E-02 0.168E-02
RMM: 9 -0.120627749305E+02 0.82472E-03 -0.24782E-04 18129 0.199E-02 0.588E-03
RMM: 10 -0.120623544016E+02 0.42053E-03 -0.18585E-04 18631 0.984E-03 0.403E-03
RMM: 11 -0.120623795627E+02 -0.25161E-04 0.66366E-05 18673 0.560E-03 0.151E-03
RMM: 12 -0.120623847292E+02 -0.51665E-05 -0.93729E-05 18592 0.371E-03 0.476E-04
RMM: 13 -0.120623993387E+02 -0.14609E-04 -0.62141E-05 18637 0.279E-03 0.240E-04
RMM: 14 -0.120623943755E+02 0.49632E-05 -0.31186E-05 18016 0.234E-03 0.107E-04
RMM: 15 -0.120623964402E+02 -0.20647E-05 -0.31536E-05 16867 0.214E-03 0.420E-05
RMM: 16 -0.120623967722E+02 -0.33197E-06 -0.32669E-05 15805 0.205E-03 0.221E-05
RMM: 17 -0.120623975814E+02 -0.80919E-06 -0.39248E-05 15162 0.201E-03 0.147E-05
RMM: 18 -0.120623959028E+02 0.16786E-05 -0.23476E-05 14682 0.199E-03 0.124E-05
RMM: 19 -0.120623980522E+02 -0.21495E-05 -0.43441E-05 14464 0.199E-03 0.109E-05
RMM: 20 -0.120623982515E+02 -0.19925E-06 -0.46783E-05 14343 0.198E-03 0.127E-05
RMM: 21 -0.120623971788E+02 0.10727E-05 -0.37473E-05 14252 0.198E-03 0.897E-06
change of polarisation eV/A/(eV/A) component 1 : 25.164 -0.005 -0.040
dielectric tensor component 1 : 9.965 -0.002 -0.014
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118299925228E+02 -0.11830E+02 -0.68059E+01 16101 0.510E+00
RMM: 2 -0.131634072394E+02 -0.13334E+01 -0.86796E-01 15296 0.127E+00 0.603E+00
RMM: 3 -0.122574018809E+02 0.90601E+00 -0.17196E+00 15056 0.184E+00 0.302E+00
RMM: 4 -0.119207747847E+02 0.33663E+00 -0.84953E-01 15119 0.142E+00 0.105E+00
RMM: 5 -0.118195090137E+02 0.10127E+00 -0.54448E-02 15190 0.454E-01 0.284E-01
RMM: 6 -0.117971760787E+02 0.22333E-01 -0.15053E-02 16870 0.185E-01 0.144E-01
RMM: 7 -0.117796459829E+02 0.17530E-01 -0.42168E-03 16568 0.925E-02 0.612E-02
RMM: 8 -0.117777696573E+02 0.18763E-02 -0.25442E-03 17714 0.424E-02 0.149E-02
RMM: 9 -0.117761794686E+02 0.15902E-02 -0.12384E-03 17927 0.208E-02 0.543E-03
RMM: 10 -0.117761474771E+02 0.31992E-04 -0.12426E-03 18553 0.111E-02 0.482E-03
RMM: 11 -0.117761527977E+02 -0.53206E-05 -0.11820E-03 18598 0.710E-03 0.150E-03
RMM: 12 -0.117761518596E+02 0.93814E-06 -0.93773E-04 18525 0.529E-03 0.466E-04
RMM: 13 -0.117762009713E+02 -0.49112E-04 -0.12655E-03 18848 0.436E-03 0.379E-04
RMM: 14 -0.117761455251E+02 0.55446E-04 -0.70011E-04 18291 0.391E-03 0.872E-05
RMM: 15 -0.117761933092E+02 -0.47784E-04 -0.12056E-03 17031 0.370E-03 0.112E-04
RMM: 16 -0.117761760713E+02 0.17238E-04 -0.10069E-03 15797 0.361E-03 0.463E-05
RMM: 17 -0.117761995323E+02 -0.23461E-04 -0.12443E-03 15165 0.357E-03 0.471E-05
RMM: 18 -0.117761687467E+02 0.30786E-04 -0.93748E-04 14880 0.355E-03 0.272E-05
RMM: 19 -0.117762081447E+02 -0.39398E-04 -0.13337E-03 14713 0.355E-03 0.305E-05
RMM: 20 -0.117761706800E+02 0.37465E-04 -0.95115E-04 14548 0.354E-03 0.197E-05
RMM: 21 -0.117761948443E+02 -0.24164E-04 -0.11943E-03 14427 0.354E-03 0.252E-05
RMM: 22 -0.117761703000E+02 0.24544E-04 -0.95769E-04 14337 0.354E-03 0.160E-05
RMM: 23 -0.117762177688E+02 -0.47469E-04 -0.14282E-03 14187 0.354E-03 0.218E-05
RMM: 24 -0.117761771492E+02 0.40620E-04 -0.10259E-03 14036 0.354E-03 0.162E-05
RMM: 25 -0.117761887645E+02 -0.11615E-04 -0.11384E-03 13889 0.354E-03 0.218E-05
RMM: 26 -0.117761833281E+02 0.54364E-05 -0.10893E-03 13690 0.354E-03 0.182E-05
RMM: 27 -0.117761832933E+02 0.34837E-07 -0.10824E-03 13526 0.354E-03 0.220E-05
RMM: 28 -0.117761581782E+02 0.25115E-04 -0.84188E-04 13425 0.354E-03 0.177E-05
RMM: 29 -0.117761605958E+02 -0.24176E-05 -0.85228E-04 13331 0.354E-03 0.209E-05
RMM: 30 -0.117761703937E+02 -0.97979E-05 -0.96107E-04 13226 0.354E-03 0.186E-05
RMM: 31 -0.117761632370E+02 0.71567E-05 -0.87941E-04 13158 0.354E-03 0.218E-05
RMM: 32 -0.117761982931E+02 -0.35056E-04 -0.12371E-03 13085 0.354E-03 0.195E-05
RMM: 33 -0.117761659377E+02 0.32355E-04 -0.91006E-04 13018 0.354E-03 0.209E-05
change of polarisation eV/A/(eV/A) component 2 : -0.005 24.599 0.005
dielectric tensor component 2 : -0.002 9.764 0.002
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114187833853E+02 -0.11419E+02 -0.64485E+01 16186 0.515E+00
RMM: 2 -0.129568231812E+02 -0.15380E+01 -0.77758E-01 15428 0.131E+00 0.604E+00
RMM: 3 -0.119840696524E+02 0.97275E+00 -0.18154E+00 15080 0.189E+00 0.300E+00
RMM: 4 -0.116563998220E+02 0.32767E+00 -0.81176E-01 15511 0.139E+00 0.111E+00
RMM: 5 -0.115598096905E+02 0.96590E-01 -0.48356E-02 15533 0.448E-01 0.391E-01
RMM: 6 -0.115220799568E+02 0.37730E-01 -0.13024E-02 16733 0.198E-01 0.166E-01
RMM: 7 -0.115059763440E+02 0.16104E-01 -0.36107E-03 16686 0.978E-02 0.633E-02
RMM: 8 -0.115024341402E+02 0.35422E-02 -0.10424E-03 17753 0.443E-02 0.146E-02
RMM: 9 -0.115007160116E+02 0.17181E-02 -0.49879E-04 17987 0.217E-02 0.601E-03
RMM: 10 -0.115007530354E+02 -0.37024E-04 0.17699E-03 18583 0.107E-02 0.530E-03
RMM: 11 -0.115007880978E+02 -0.35062E-04 0.89010E-04 18652 0.604E-03 0.206E-03
RMM: 12 -0.115008258174E+02 -0.37720E-04 0.84868E-04 18495 0.407E-03 0.445E-04
RMM: 13 -0.115008424291E+02 -0.16612E-04 0.83326E-04 18746 0.302E-03 0.439E-04
RMM: 14 -0.115008438685E+02 -0.14394E-05 0.76026E-04 18449 0.252E-03 0.138E-04
RMM: 15 -0.115008358632E+02 0.80053E-05 0.82185E-04 17313 0.230E-03 0.183E-04
RMM: 16 -0.115008396296E+02 -0.37664E-05 0.77958E-04 16043 0.220E-03 0.565E-05
RMM: 17 -0.115008396712E+02 -0.41581E-07 0.80413E-04 15344 0.215E-03 0.700E-05
RMM: 18 -0.115008445381E+02 -0.48669E-05 0.74728E-04 14992 0.214E-03 0.322E-05
RMM: 19 -0.115008426224E+02 0.19157E-05 0.77413E-04 14811 0.213E-03 0.511E-05
RMM: 20 -0.115008421810E+02 0.44143E-06 0.77109E-04 14709 0.213E-03 0.211E-05
RMM: 21 -0.115008450660E+02 -0.28850E-05 0.75226E-04 14628 0.213E-03 0.351E-05
RMM: 22 -0.115008324494E+02 0.12617E-04 0.86270E-04 14497 0.213E-03 0.112E-05
RMM: 23 -0.115008467287E+02 -0.14279E-04 0.73523E-04 14347 0.213E-03 0.250E-05
RMM: 24 -0.115008392368E+02 0.74920E-05 0.79390E-04 14209 0.212E-03 0.796E-06
change of polarisation eV/A/(eV/A) component 3 : -0.040 0.005 24.022
dielectric tensor component 3 : -0.014 0.002 9.558
Born effective charges drift removed