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 0.604867667742E+03 0.60487E+03 -0.54179E+04 5120 0.668E+02
DAV: 2 -0.990580224694E+02 -0.70393E+03 -0.69347E+03 7552 0.185E+02
DAV: 3 -0.139295255507E+03 -0.40237E+02 -0.40175E+02 10176 0.402E+01
DAV: 4 -0.139648844541E+03 -0.35359E+00 -0.35357E+00 7040 0.352E+00
DAV: 5 -0.139654966648E+03 -0.61221E-02 -0.61220E-02 8832 0.357E-01 0.311E+01
DAV: 6 -0.127718763550E+03 0.11936E+02 -0.32782E+01 6208 0.113E+01 0.159E+01
DAV: 7 -0.127754207720E+03 -0.35444E-01 -0.26625E+00 8640 0.327E+00 0.875E+00
DAV: 8 -0.127822260841E+03 -0.68053E-01 -0.84182E-01 6144 0.190E+00 0.154E+00
DAV: 9 -0.127768776278E+03 0.53485E-01 -0.30176E-01 7360 0.109E+00 0.488E-01
DAV: 10 -0.127769142712E+03 -0.36643E-03 -0.18994E-02 7040 0.318E-01 0.223E-01
DAV: 11 -0.127771126135E+03 -0.19834E-02 -0.29513E-03 7488 0.144E-01 0.133E-01
DAV: 12 -0.127771048897E+03 0.77238E-04 -0.72903E-04 7680 0.602E-02 0.350E-02
DAV: 13 -0.127771099053E+03 -0.50157E-04 -0.97167E-05 7616 0.212E-02 0.302E-02
DAV: 14 -0.127771095651E+03 0.34025E-05 -0.58145E-05 7552 0.164E-02 0.678E-03
DAV: 15 -0.127771095798E+03 -0.14745E-06 -0.50711E-06 7616 0.526E-03
1 F= -.12777110E+03 E0= -.12777110E+03 d E =-.415546E-24
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127771095865E+03 -0.66539E-07 -0.17947E-07 7872 0.103E-03
DAV: 2 -0.127771095865E+03 -0.39108E-09 -0.26830E-09 6016 0.121E-04
DAV: 3 -0.127771095865E+03 -0.58208E-10 -0.41255E-10 6272 0.401E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.649408526948E+03 -0.64941E+03 0.38226E+03 12405 0.131E+02
RMM: 2 -0.595044500022E+03 0.54364E+02 -0.18937E+02 10497 0.284E+01
RMM: 3 -0.602146893344E+03 -0.71024E+01 -0.38001E+01 13080 0.956E+00
RMM: 4 -0.603902421884E+03 -0.17555E+01 -0.11156E+01 13762 0.399E+00
RMM: 5 -0.604259095319E+03 -0.35667E+00 -0.32612E+00 13822 0.162E+00
RMM: 6 -0.604279796982E+03 -0.20702E-01 -0.14096E+00 13913 0.686E-01
RMM: 7 -0.604277793512E+03 0.20035E-02 -0.11468E+00 13988 0.300E-01
RMM: 8 -0.604317770631E+03 -0.39977E-01 -0.15931E+00 14153 0.142E-01
RMM: 9 -0.604294433427E+03 0.23337E-01 -0.11985E+00 14330 0.733E-02
RMM: 10 -0.604298385600E+03 -0.39522E-02 -0.11585E+00 14558 0.411E-02
RMM: 11 -0.604291252243E+03 0.71334E-02 -0.10760E+00 14757 0.260E-02
RMM: 12 -0.604293659633E+03 -0.24074E-02 -0.11075E+00 14803 0.186E-02
RMM: 13 -0.604294691986E+03 -0.10324E-02 -0.11107E+00 14868 0.150E-02
RMM: 14 -0.604294069820E+03 0.62217E-03 -0.11076E+00 14825 0.132E-02
RMM: 15 -0.604294646527E+03 -0.57671E-03 -0.11108E+00 14822 0.123E-02
RMM: 16 -0.604294099748E+03 0.54678E-03 -0.11077E+00 14744 0.119E-02
RMM: 17 -0.604295118591E+03 -0.10188E-02 -0.11167E+00 14680 0.117E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.642091838540E+03 -0.64209E+03 0.38731E+03 12326 0.129E+02
RMM: 2 -0.597540621541E+03 0.44551E+02 -0.18339E+02 10384 0.282E+01
RMM: 3 -0.605394397860E+03 -0.78538E+01 -0.41450E+01 12830 0.945E+00
RMM: 4 -0.606770994475E+03 -0.13766E+01 -0.10689E+01 13608 0.393E+00
RMM: 5 -0.607037044217E+03 -0.26605E+00 -0.18583E+00 13747 0.152E+00
RMM: 6 -0.607071290758E+03 -0.34247E-01 -0.43663E-01 13891 0.626E-01
RMM: 7 -0.607073547002E+03 -0.22562E-02 -0.13347E-01 13918 0.271E-01
RMM: 8 -0.607073443863E+03 0.10314E-03 -0.80892E-02 14098 0.126E-01
RMM: 9 -0.607073502332E+03 -0.58469E-04 -0.51276E-02 14290 0.643E-02
RMM: 10 -0.607072220654E+03 0.12817E-02 -0.39434E-02 14519 0.352E-02
RMM: 11 -0.607072590259E+03 -0.36960E-03 -0.39271E-02 14773 0.214E-02
RMM: 12 -0.607071854468E+03 0.73579E-03 -0.32910E-02 14805 0.145E-02
RMM: 13 -0.607072178854E+03 -0.32439E-03 -0.35516E-02 14894 0.112E-02
RMM: 14 -0.607071879708E+03 0.29915E-03 -0.32278E-02 14889 0.954E-03
RMM: 15 -0.607071995088E+03 -0.11538E-03 -0.33623E-02 14930 0.874E-03
RMM: 16 -0.607071987255E+03 0.78340E-05 -0.32641E-02 14888 0.833E-03
RMM: 17 -0.607072025197E+03 -0.37943E-04 -0.34231E-02 14893 0.814E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.650965564218E+03 -0.65097E+03 0.38206E+03 12456 0.132E+02
RMM: 2 -0.598356773028E+03 0.52609E+02 -0.18890E+02 10543 0.286E+01
RMM: 3 -0.606130411928E+03 -0.77736E+01 -0.40652E+01 13085 0.955E+00
RMM: 4 -0.607516462203E+03 -0.13861E+01 -0.10440E+01 13800 0.400E+00
RMM: 5 -0.607806631962E+03 -0.29017E+00 -0.19037E+00 13875 0.162E+00
RMM: 6 -0.607849867884E+03 -0.43236E-01 -0.25377E-01 13947 0.688E-01
RMM: 7 -0.607870307208E+03 -0.20439E-01 -0.28020E-01 14024 0.300E-01
RMM: 8 -0.607870321791E+03 -0.14583E-04 -0.10715E-01 14187 0.142E-01
RMM: 9 -0.607861644438E+03 0.86774E-02 0.42034E-02 14391 0.730E-02
RMM: 10 -0.607865810464E+03 -0.41660E-02 -0.25325E-02 14611 0.406E-02
RMM: 11 -0.607863776170E+03 0.20343E-02 -0.58914E-03 14785 0.252E-02
RMM: 12 -0.607864083415E+03 -0.30724E-03 -0.86774E-03 14827 0.177E-02
RMM: 13 -0.607863503022E+03 0.58039E-03 0.39915E-03 14911 0.142E-02
RMM: 14 -0.607863444896E+03 0.58126E-04 -0.21473E-03 14893 0.124E-02
RMM: 15 -0.607863278483E+03 0.16641E-03 -0.22845E-03 14898 0.116E-02
RMM: 16 -0.607863329072E+03 -0.50590E-04 0.33208E-03 14845 0.111E-02
RMM: 17 -0.607863466621E+03 -0.13755E-03 -0.26653E-04 14756 0.109E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118329273713E+02 -0.11833E+02 -0.67899E+01 12435 0.515E+00
RMM: 2 -0.134208206706E+02 -0.15879E+01 -0.75903E-01 11781 0.130E+00
RMM: 3 -0.134772825398E+02 -0.56462E-01 -0.21420E-01 13775 0.473E-01
RMM: 4 -0.134846079767E+02 -0.73254E-02 -0.31351E-02 14098 0.176E-01
RMM: 5 -0.134857175746E+02 -0.11096E-02 -0.53670E-03 14204 0.701E-02
RMM: 6 -0.134858771680E+02 -0.15959E-03 -0.10121E-03 14182 0.306E-02
RMM: 7 -0.134859056496E+02 -0.28482E-04 -0.63366E-04 14061 0.143E-02
RMM: 8 -0.134859116077E+02 -0.59581E-05 -0.37236E-05 13885 0.708E-03
RMM: 9 -0.134859132353E+02 -0.16276E-05 -0.17103E-04 13712 0.366E-03
RMM: 10 -0.134859136463E+02 -0.41101E-06 0.25454E-06 13388 0.197E-03
change of polarisation eV/A/(eV/A) component 1 : 26.972 -0.115 0.015
dielectric tensor component 1 : 10.609 -0.041 0.005
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117732943973E+02 -0.11773E+02 -0.67629E+01 12361 0.509E+00
RMM: 2 -0.130827134504E+02 -0.13094E+01 -0.85798E-01 11664 0.127E+00
RMM: 3 -0.131297111017E+02 -0.46998E-01 -0.16949E-01 13453 0.436E-01
RMM: 4 -0.131363054727E+02 -0.65944E-02 -0.26780E-02 13875 0.163E-01
RMM: 5 -0.131372288921E+02 -0.92342E-03 -0.48808E-03 14057 0.659E-02
RMM: 6 -0.131373905700E+02 -0.16168E-03 -0.89173E-04 14062 0.293E-02
RMM: 7 -0.131374221609E+02 -0.31591E-04 -0.75131E-04 13965 0.138E-02
RMM: 8 -0.131374296472E+02 -0.74862E-05 0.86495E-05 13737 0.691E-03
RMM: 9 -0.131374317456E+02 -0.20984E-05 -0.20169E-04 13479 0.361E-03
RMM: 10 -0.131374323585E+02 -0.61287E-06 0.38276E-05 13057 0.197E-03
RMM: 11 -0.131374325474E+02 -0.18890E-06 -0.69690E-05 12509 0.116E-03
RMM: 12 -0.131374326160E+02 -0.68620E-07 0.17279E-05 11662 0.765E-04
RMM: 13 -0.131374326349E+02 -0.18917E-07 -0.23763E-05 10848 0.579E-04
RMM: 14 -0.131374326453E+02 -0.10398E-07 0.79524E-06 10300 0.494E-04
change of polarisation eV/A/(eV/A) component 2 : -0.115 26.275 -0.113
dielectric tensor component 2 : -0.041 10.360 -0.040
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114690327073E+02 -0.11469E+02 -0.64893E+01 12412 0.515E+00
RMM: 2 -0.130015855400E+02 -0.15326E+01 -0.76503E-01 11833 0.130E+00
RMM: 3 -0.130547159013E+02 -0.53130E-01 -0.18620E-01 13728 0.466E-01
RMM: 4 -0.130612440973E+02 -0.65282E-02 -0.27889E-02 14085 0.177E-01
RMM: 5 -0.130622702628E+02 -0.10262E-02 -0.49400E-03 14211 0.706E-02
RMM: 6 -0.130624243144E+02 -0.15405E-03 -0.81279E-04 14200 0.312E-02
RMM: 7 -0.130624524603E+02 -0.28146E-04 -0.60764E-04 14113 0.147E-02
RMM: 8 -0.130624591056E+02 -0.66453E-05 -0.56960E-05 13864 0.732E-03
RMM: 9 -0.130624609007E+02 -0.17951E-05 -0.16777E-04 13664 0.379E-03
RMM: 10 -0.130624613629E+02 -0.46225E-06 -0.70370E-06 13458 0.207E-03
change of polarisation eV/A/(eV/A) component 3 : 0.015 -0.113 26.125
dielectric tensor component 3 : 0.005 -0.040 10.307
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118329273713E+02 -0.11833E+02 -0.67899E+01 12435 0.515E+00
RMM: 2 -0.134208206706E+02 -0.15879E+01 -0.75903E-01 11781 0.130E+00 0.603E+00
RMM: 3 -0.125577030812E+02 0.86312E+00 -0.17198E+00 11475 0.184E+00 0.301E+00
RMM: 4 -0.122119787108E+02 0.34572E+00 -0.87709E-01 11649 0.145E+00 0.103E+00
RMM: 5 -0.121031631039E+02 0.10882E+00 -0.58143E-02 11593 0.473E-01 0.229E-01
RMM: 6 -0.120901832780E+02 0.12980E-01 -0.17008E-02 13132 0.189E-01 0.131E-01
RMM: 7 -0.120735666676E+02 0.16617E-01 -0.37787E-03 12617 0.956E-02 0.602E-02
RMM: 8 -0.120721998923E+02 0.13668E-02 -0.12956E-03 13590 0.428E-02 0.138E-02
RMM: 9 -0.120708705737E+02 0.13293E-02 -0.43690E-04 13715 0.198E-02 0.543E-03
RMM: 10 -0.120707265226E+02 0.14405E-03 -0.29280E-04 14122 0.960E-03 0.498E-03
RMM: 11 -0.120707688744E+02 -0.42352E-04 -0.19480E-04 14257 0.504E-03 0.149E-03
RMM: 12 -0.120707561000E+02 0.12774E-04 -0.12242E-04 14215 0.304E-03 0.738E-04
RMM: 13 -0.120707731246E+02 -0.17025E-04 -0.10936E-04 14229 0.207E-03 0.284E-04
RMM: 14 -0.120707743087E+02 -0.11841E-05 -0.14172E-04 13846 0.166E-03 0.208E-04
RMM: 15 -0.120707725134E+02 0.17953E-05 -0.10909E-04 13048 0.147E-03 0.887E-05
RMM: 16 -0.120707744435E+02 -0.19301E-05 -0.11293E-04 12185 0.139E-03 0.461E-05
RMM: 17 -0.120707745438E+02 -0.10029E-06 -0.97326E-05 11789 0.136E-03 0.487E-05
RMM: 18 -0.120707742918E+02 0.25202E-06 -0.11491E-04 11474 0.135E-03 0.281E-05
RMM: 19 -0.120707742202E+02 0.71516E-07 -0.10580E-04 11362 0.134E-03 0.433E-05
RMM: 20 -0.120707743445E+02 -0.12423E-06 -0.12200E-04 11295 0.134E-03 0.278E-05
RMM: 21 -0.120707742176E+02 0.12684E-06 -0.10397E-04 11161 0.134E-03 0.416E-05
RMM: 22 -0.120707744801E+02 -0.26242E-06 -0.11750E-04 11086 0.134E-03 0.298E-05
RMM: 23 -0.120707743858E+02 0.94253E-07 -0.10642E-04 10938 0.134E-03 0.406E-05
RMM: 24 -0.120707743965E+02 -0.10657E-07 -0.11701E-04 10892 0.134E-03 0.311E-05
RMM: 25 -0.120707743067E+02 0.89799E-07 -0.10464E-04 10783 0.134E-03 0.399E-05
RMM: 26 -0.120707743200E+02 -0.13391E-07 -0.11577E-04 10722 0.134E-03 0.322E-05
RMM: 27 -0.120707743260E+02 -0.59284E-08 -0.11041E-04 10675 0.134E-03 0.391E-05
RMM: 28 -0.120707743365E+02 -0.10504E-07 -0.11602E-04 10529 0.134E-03 0.328E-05
RMM: 29 -0.120707742349E+02 0.10162E-06 -0.10883E-04 10506 0.134E-03 0.374E-05
RMM: 30 -0.120707742843E+02 -0.49444E-07 -0.10675E-04 10475 0.134E-03 0.339E-05
RMM: 31 -0.120707743168E+02 -0.32480E-07 -0.10926E-04 10395 0.134E-03 0.373E-05
change of polarisation eV/A/(eV/A) component 1 : 25.190 -0.111 0.015
dielectric tensor component 1 : 9.974 -0.040 0.005
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117732943430E+02 -0.11773E+02 -0.67629E+01 16138 0.509E+00
RMM: 2 -0.130827096251E+02 -0.13094E+01 -0.85798E-01 15387 0.127E+00 0.602E+00
RMM: 3 -0.121848846813E+02 0.89782E+00 -0.17004E+00 14991 0.183E+00 0.301E+00
RMM: 4 -0.118465669761E+02 0.33832E+00 -0.84755E-01 15097 0.142E+00 0.105E+00
RMM: 5 -0.117494626279E+02 0.97104E-01 -0.53117E-02 15179 0.454E-01 0.286E-01
RMM: 6 -0.117245497654E+02 0.24913E-01 -0.14522E-02 16875 0.186E-01 0.146E-01
RMM: 7 -0.117095766867E+02 0.14973E-01 -0.64981E-03 16607 0.924E-02 0.642E-02
RMM: 8 -0.117057038429E+02 0.38728E-02 -0.24382E-03 17727 0.428E-02 0.186E-02
RMM: 9 -0.117048246853E+02 0.87916E-03 -0.33417E-03 17935 0.216E-02 0.532E-03
RMM: 10 -0.117043908641E+02 0.43382E-03 -0.18760E-03 18577 0.121E-02 0.435E-03
RMM: 11 -0.117044292006E+02 -0.38336E-04 -0.20567E-03 18712 0.807E-03 0.163E-03
RMM: 12 -0.117044679544E+02 -0.38754E-04 -0.23399E-03 18496 0.645E-03 0.379E-04
RMM: 13 -0.117045705346E+02 -0.10258E-03 -0.31161E-03 18831 0.556E-03 0.355E-04
RMM: 14 -0.117044424088E+02 0.12813E-03 -0.18510E-03 18456 0.514E-03 0.104E-04
RMM: 15 -0.117044809136E+02 -0.38505E-04 -0.22692E-03 17656 0.494E-03 0.855E-05
RMM: 16 -0.117044356265E+02 0.45287E-04 -0.17861E-03 16684 0.485E-03 0.322E-05
RMM: 17 -0.117044879237E+02 -0.52297E-04 -0.23226E-03 16208 0.480E-03 0.380E-05
RMM: 18 -0.117044818361E+02 0.60876E-05 -0.22529E-03 15925 0.479E-03 0.214E-05
RMM: 19 -0.117044695810E+02 0.12255E-04 -0.21355E-03 15737 0.478E-03 0.301E-05
RMM: 20 -0.117044789212E+02 -0.93401E-05 -0.22247E-03 15592 0.477E-03 0.228E-05
RMM: 21 -0.117044814591E+02 -0.25379E-05 -0.22561E-03 15522 0.477E-03 0.261E-05
RMM: 22 -0.117044627816E+02 0.18677E-04 -0.20673E-03 15358 0.477E-03 0.262E-05
RMM: 23 -0.117044734120E+02 -0.10630E-04 -0.21711E-03 15274 0.477E-03 0.259E-05
change of polarisation eV/A/(eV/A) component 2 : -0.000 24.444 0.000
dielectric tensor component 2 : -0.000 9.708 0.000
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114690327073E+02 -0.11469E+02 -0.64893E+01 12412 0.515E+00
RMM: 2 -0.130015855400E+02 -0.15326E+01 -0.76503E-01 11833 0.130E+00 0.605E+00
RMM: 3 -0.120242531148E+02 0.97733E+00 -0.18221E+00 11466 0.189E+00 0.300E+00
RMM: 4 -0.116968021896E+02 0.32745E+00 -0.81561E-01 11817 0.139E+00 0.111E+00
RMM: 5 -0.116010217695E+02 0.95780E-01 -0.48123E-02 11841 0.448E-01 0.392E-01
RMM: 6 -0.115624026923E+02 0.38619E-01 -0.14535E-02 12720 0.197E-01 0.167E-01
RMM: 7 -0.115472624136E+02 0.15140E-01 -0.38602E-03 12764 0.969E-02 0.655E-02
RMM: 8 -0.115428154086E+02 0.44470E-02 -0.15065E-03 13593 0.441E-02 0.157E-02
RMM: 9 -0.115410539833E+02 0.17614E-02 -0.47742E-04 13782 0.221E-02 0.570E-03
RMM: 10 -0.115410829333E+02 -0.28950E-04 -0.52058E-04 14266 0.115E-02 0.473E-03
RMM: 11 -0.115411282169E+02 -0.45284E-04 -0.13428E-04 14310 0.712E-03 0.186E-03
RMM: 12 -0.115411477850E+02 -0.19568E-04 -0.10626E-04 14177 0.530E-03 0.573E-04
RMM: 13 -0.115411661881E+02 -0.18403E-04 -0.12802E-04 14338 0.431E-03 0.329E-04
RMM: 14 -0.115411673979E+02 -0.12098E-05 -0.64169E-05 14025 0.386E-03 0.136E-04
RMM: 15 -0.115411613286E+02 0.60693E-05 -0.46936E-05 13383 0.365E-03 0.130E-04
RMM: 16 -0.115411658132E+02 -0.44846E-05 -0.45614E-05 12668 0.357E-03 0.274E-05
RMM: 17 -0.115411664760E+02 -0.66272E-06 -0.62858E-05 12290 0.353E-03 0.603E-05
RMM: 18 -0.115411695195E+02 -0.30436E-05 -0.71511E-05 12045 0.351E-03 0.230E-05
RMM: 19 -0.115411659476E+02 0.35719E-05 -0.59704E-05 11903 0.350E-03 0.441E-05
RMM: 20 -0.115411688003E+02 -0.28527E-05 -0.60068E-05 11800 0.350E-03 0.228E-05
RMM: 21 -0.115411651762E+02 0.36241E-05 -0.32642E-05 11709 0.350E-03 0.395E-05
RMM: 22 -0.115411693313E+02 -0.41551E-05 -0.72135E-05 11646 0.350E-03 0.257E-05
RMM: 23 -0.115411670688E+02 0.22626E-05 -0.62986E-05 11584 0.350E-03 0.383E-05
RMM: 24 -0.115411700242E+02 -0.29554E-05 -0.84549E-05 11482 0.350E-03 0.295E-05
RMM: 25 -0.115411687647E+02 0.12595E-05 -0.82887E-05 11443 0.350E-03 0.380E-05
RMM: 26 -0.115411699880E+02 -0.12233E-05 -0.81129E-05 11408 0.350E-03 0.304E-05
RMM: 27 -0.115411688363E+02 0.11517E-05 -0.95152E-05 11325 0.350E-03 0.381E-05
RMM: 28 -0.115411701044E+02 -0.12681E-05 -0.76092E-05 11248 0.350E-03 0.310E-05
RMM: 29 -0.115411667285E+02 0.33759E-05 -0.79641E-05 11210 0.350E-03 0.380E-05
RMM: 30 -0.115411705422E+02 -0.38136E-05 -0.84699E-05 11139 0.350E-03 0.316E-05
RMM: 31 -0.115411676785E+02 0.28637E-05 -0.81128E-05 11137 0.350E-03 0.386E-05
RMM: 32 -0.115411707106E+02 -0.30321E-05 -0.88925E-05 11104 0.350E-03 0.335E-05
RMM: 33 -0.115411663160E+02 0.43946E-05 -0.70078E-05 11049 0.350E-03 0.395E-05
RMM: 34 -0.115411697356E+02 -0.34195E-05 -0.76961E-05 11029 0.350E-03 0.355E-05
RMM: 35 -0.115411676843E+02 0.20512E-05 -0.82008E-05 11014 0.350E-03 0.403E-05
RMM: 36 -0.115411663203E+02 0.13640E-05 -0.42940E-05 10963 0.350E-03 0.383E-05
change of polarisation eV/A/(eV/A) component 3 : 0.015 -0.113 24.105
dielectric tensor component 3 : 0.005 -0.040 9.588
Born effective charges drift removed