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 0.605017817787E+03 0.60502E+03 -0.54180E+04 5120 0.668E+02 DAV: 2 -0.991071364065E+02 -0.70412E+03 -0.69366E+03 7552 0.185E+02 DAV: 3 -0.139251983112E+03 -0.40145E+02 -0.40086E+02 10112 0.402E+01 DAV: 4 -0.139603967354E+03 -0.35198E+00 -0.35196E+00 7168 0.351E+00 DAV: 5 -0.139610002775E+03 -0.60354E-02 -0.60354E-02 8768 0.353E-01 0.312E+01 DAV: 6 -0.127723408834E+03 0.11887E+02 -0.32664E+01 6208 0.113E+01 0.160E+01 DAV: 7 -0.127756580176E+03 -0.33171E-01 -0.26602E+00 8640 0.327E+00 0.874E+00 DAV: 8 -0.127823655956E+03 -0.67076E-01 -0.83652E-01 6144 0.190E+00 0.154E+00 DAV: 9 -0.127770624489E+03 0.53031E-01 -0.29817E-01 7424 0.109E+00 0.482E-01 DAV: 10 -0.127771058311E+03 -0.43382E-03 -0.18492E-02 6976 0.314E-01 0.219E-01 DAV: 11 -0.127773037455E+03 -0.19791E-02 -0.29244E-03 7424 0.143E-01 0.132E-01 DAV: 12 -0.127772970164E+03 0.67291E-04 -0.66366E-04 7552 0.578E-02 0.353E-02 DAV: 13 -0.127773019307E+03 -0.49143E-04 -0.84361E-05 7552 0.198E-02 0.286E-02 DAV: 14 -0.127773017268E+03 0.20389E-05 -0.52903E-05 7360 0.158E-02 0.663E-03 DAV: 15 -0.127773017453E+03 -0.18505E-06 -0.49645E-06 7616 0.521E-03 1 F= -.12777302E+03 E0= -.12777302E+03 d E =-.224327E-23 Linear response reoptimize wavefunctions to high precision DAV: 1 -0.127773017530E+03 -0.76650E-07 -0.17297E-07 7744 0.978E-04 DAV: 2 -0.127773017530E+03 -0.32196E-09 -0.28197E-09 6080 0.119E-04 DAV: 3 -0.127773017530E+03 0.13279E-09 -0.31364E-10 6144 0.355E-05 Linear response G [H, r] |phi>, progress : Direction: 1 N E dE d eps ncg rms RMM: 1 -0.649190872367E+03 -0.64919E+03 0.38277E+03 12384 0.131E+02 RMM: 2 -0.598712173772E+03 0.50479E+02 -0.18897E+02 10498 0.285E+01 RMM: 3 -0.606217268634E+03 -0.75051E+01 -0.41477E+01 13097 0.962E+00 RMM: 4 -0.607565333347E+03 -0.13481E+01 -0.10201E+01 13779 0.403E+00 RMM: 5 -0.607890962963E+03 -0.32563E+00 -0.18972E+00 13827 0.164E+00 RMM: 6 -0.607915132053E+03 -0.24169E-01 -0.17032E-01 13928 0.693E-01 RMM: 7 -0.607942599261E+03 -0.27467E-01 -0.11597E-01 13987 0.303E-01 RMM: 8 -0.607961521724E+03 -0.18922E-01 -0.27476E-01 14160 0.142E-01 RMM: 9 -0.607950550060E+03 0.10972E-01 -0.23584E-02 14392 0.727E-02 RMM: 10 -0.607950087945E+03 0.46211E-03 -0.74523E-02 14626 0.401E-02 RMM: 11 -0.607949966723E+03 0.12122E-03 -0.49695E-02 14836 0.249E-02 RMM: 12 -0.607950396474E+03 -0.42975E-03 -0.59054E-02 14872 0.173E-02 RMM: 13 -0.607950289874E+03 0.10660E-03 -0.53579E-02 14910 0.136E-02 RMM: 14 -0.607949991294E+03 0.29858E-03 -0.51868E-02 14911 0.118E-02 RMM: 15 -0.607950080635E+03 -0.89341E-04 -0.51851E-02 14912 0.108E-02 RMM: 16 -0.607949844288E+03 0.23635E-03 -0.49022E-02 14869 0.103E-02 RMM: 17 -0.607949880333E+03 -0.36044E-04 -0.49892E-02 14832 0.101E-02 Linear response G [H, r] |phi>, progress : Direction: 2 N E dE d eps ncg rms RMM: 1 -0.639933130541E+03 -0.63993E+03 0.38972E+03 12307 0.129E+02 RMM: 2 -0.598201005570E+03 0.41732E+02 -0.18742E+02 10447 0.282E+01 RMM: 3 -0.605686705426E+03 -0.74857E+01 -0.41565E+01 12832 0.951E+00 RMM: 4 -0.607052599602E+03 -0.13659E+01 -0.10336E+01 13560 0.396E+00 RMM: 5 -0.607336589807E+03 -0.28399E+00 -0.16673E+00 13760 0.154E+00 RMM: 6 -0.607379489145E+03 -0.42899E-01 -0.34979E-01 13853 0.633E-01 RMM: 7 -0.607387007698E+03 -0.75186E-02 -0.32211E-02 13943 0.272E-01 RMM: 8 -0.607392059983E+03 -0.50523E-02 -0.27754E-02 14126 0.126E-01 RMM: 9 -0.607393081103E+03 -0.10211E-02 0.32364E-03 14334 0.641E-02 RMM: 10 -0.607393497171E+03 -0.41607E-03 -0.31674E-03 14548 0.351E-02 RMM: 11 -0.607393445939E+03 0.51232E-04 -0.36484E-03 14808 0.216E-02 RMM: 12 -0.607393568978E+03 -0.12304E-03 -0.41763E-03 14789 0.147E-02 RMM: 13 -0.607393663184E+03 -0.94206E-04 -0.64374E-03 14885 0.113E-02 RMM: 14 -0.607393637968E+03 0.25216E-04 -0.58366E-03 14881 0.959E-03 RMM: 15 -0.607393688104E+03 -0.50136E-04 -0.65661E-03 14885 0.870E-03 RMM: 16 -0.607393643846E+03 0.44258E-04 -0.57630E-03 14852 0.826E-03 RMM: 17 -0.607393695638E+03 -0.51792E-04 -0.61954E-03 14821 0.803E-03 Linear response G [H, r] |phi>, progress : Direction: 3 N E dE d eps ncg rms RMM: 1 -0.651210343848E+03 -0.65121E+03 0.38094E+03 12439 0.132E+02 RMM: 2 -0.597715119241E+03 0.53495E+02 -0.18953E+02 10527 0.286E+01 RMM: 3 -0.605493493639E+03 -0.77784E+01 -0.41454E+01 13034 0.954E+00 RMM: 4 -0.606751175627E+03 -0.12577E+01 -0.10187E+01 13791 0.399E+00 RMM: 5 -0.607068425141E+03 -0.31725E+00 -0.18995E+00 13856 0.162E+00 RMM: 6 -0.607110520540E+03 -0.42095E-01 -0.32249E-01 13939 0.684E-01 RMM: 7 -0.607122180993E+03 -0.11660E-01 -0.93018E-02 14005 0.298E-01 RMM: 8 -0.607120876950E+03 0.13040E-02 0.25436E-02 14154 0.139E-01 RMM: 9 -0.607120949519E+03 -0.72570E-04 0.29765E-03 14394 0.712E-02 RMM: 10 -0.607124262155E+03 -0.33126E-02 0.60193E-03 14614 0.389E-02 RMM: 11 -0.607123633964E+03 0.62819E-03 0.90290E-03 14839 0.237E-02 RMM: 12 -0.607122054971E+03 0.15790E-02 0.36432E-02 14854 0.163E-02 RMM: 13 -0.607122226327E+03 -0.17136E-03 0.34923E-02 14911 0.127E-02 RMM: 14 -0.607123427903E+03 -0.12016E-02 0.26347E-02 14897 0.108E-02 RMM: 15 -0.607123761606E+03 -0.33370E-03 0.22394E-02 14922 0.990E-03 RMM: 16 -0.607123736927E+03 0.24679E-04 0.22043E-02 14875 0.942E-03 RMM: 17 -0.607123739000E+03 -0.20727E-05 0.23561E-02 14809 0.918E-03 Linear response to external field (no local field effect), progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.118545127949E+02 -0.11855E+02 -0.68114E+01 12416 0.514E+00 RMM: 2 -0.134296881326E+02 -0.15752E+01 -0.76369E-01 11822 0.129E+00 RMM: 3 -0.134854198319E+02 -0.55732E-01 -0.21181E-01 13796 0.468E-01 RMM: 4 -0.134926434352E+02 -0.72236E-02 -0.30920E-02 14109 0.174E-01 RMM: 5 -0.134937227395E+02 -0.10793E-02 -0.53490E-03 14208 0.696E-02 RMM: 6 -0.134938813930E+02 -0.15865E-03 -0.86997E-04 14180 0.304E-02 RMM: 7 -0.134939106052E+02 -0.29212E-04 -0.57206E-04 14081 0.143E-02 RMM: 8 -0.134939163716E+02 -0.57665E-05 -0.43464E-05 13867 0.708E-03 RMM: 9 -0.134939180972E+02 -0.17256E-05 -0.16637E-04 13728 0.367E-03 RMM: 10 -0.134939185250E+02 -0.42782E-06 0.17943E-06 13456 0.196E-03 change of polarisation eV/A/(eV/A) component 1 : 26.988 -0.136 -0.015 dielectric tensor component 1 : 10.614 -0.049 -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 -0.119025364139E+02 -0.11903E+02 -0.68718E+01 12340 0.509E+00 RMM: 2 -0.132132333733E+02 -0.13107E+01 -0.87187E-01 11622 0.126E+00 RMM: 3 -0.132597368368E+02 -0.46503E-01 -0.17179E-01 13509 0.435E-01 RMM: 4 -0.132664414603E+02 -0.67046E-02 -0.26353E-02 13888 0.162E-01 RMM: 5 -0.132673730160E+02 -0.93156E-03 -0.48707E-03 14058 0.654E-02 RMM: 6 -0.132675328223E+02 -0.15981E-03 -0.11719E-03 14065 0.291E-02 RMM: 7 -0.132675645354E+02 -0.31713E-04 -0.67679E-04 13997 0.137E-02 RMM: 8 -0.132675719905E+02 -0.74551E-05 0.21884E-05 13764 0.682E-03 RMM: 9 -0.132675741574E+02 -0.21669E-05 -0.19196E-04 13506 0.353E-03 RMM: 10 -0.132675747780E+02 -0.62064E-06 0.75446E-06 13042 0.190E-03 change of polarisation eV/A/(eV/A) component 2 : -0.136 26.535 -0.113 dielectric tensor component 2 : -0.049 10.453 -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 -0.114648571870E+02 -0.11465E+02 -0.64936E+01 12388 0.514E+00 RMM: 2 -0.129855600244E+02 -0.15207E+01 -0.78166E-01 11796 0.130E+00 RMM: 3 -0.130377356622E+02 -0.52176E-01 -0.18246E-01 13758 0.463E-01 RMM: 4 -0.130443260241E+02 -0.65904E-02 -0.27884E-02 14114 0.176E-01 RMM: 5 -0.130453049821E+02 -0.97896E-03 -0.48146E-03 14216 0.702E-02 RMM: 6 -0.130454585384E+02 -0.15356E-03 -0.10918E-03 14210 0.312E-02 RMM: 7 -0.130454873470E+02 -0.28809E-04 -0.58532E-04 14149 0.146E-02 RMM: 8 -0.130454939880E+02 -0.66411E-05 -0.46402E-05 13881 0.727E-03 RMM: 9 -0.130454956664E+02 -0.16783E-05 -0.16634E-04 13704 0.376E-03 RMM: 10 -0.130454961603E+02 -0.49393E-06 -0.10389E-05 13491 0.202E-03 RMM: 11 -0.130454962983E+02 -0.13804E-06 -0.52082E-05 12841 0.116E-03 RMM: 12 -0.130454963382E+02 -0.39864E-07 0.11864E-06 11921 0.738E-04 change of polarisation eV/A/(eV/A) component 3 : -0.015 -0.113 26.091 dielectric tensor component 3 : -0.005 -0.040 10.295 Linear response to external field, progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.118545127949E+02 -0.11855E+02 -0.68114E+01 12416 0.514E+00 RMM: 2 -0.134296881326E+02 -0.15752E+01 -0.76369E-01 11822 0.129E+00 0.603E+00 RMM: 3 -0.125581036630E+02 0.87158E+00 -0.16918E+00 11475 0.184E+00 0.301E+00 RMM: 4 -0.121906999693E+02 0.36740E+00 -0.81786E-01 11641 0.144E+00 0.103E+00 RMM: 5 -0.120783413333E+02 0.11236E+00 -0.58088E-02 11594 0.469E-01 0.229E-01 RMM: 6 -0.120659070358E+02 0.12434E-01 -0.25784E-02 13141 0.186E-01 0.131E-01 RMM: 7 -0.120487278832E+02 0.17179E-01 -0.11674E-02 12645 0.947E-02 0.601E-02 RMM: 8 -0.120477047656E+02 0.10231E-02 -0.95303E-03 13642 0.430E-02 0.135E-02 RMM: 9 -0.120463227471E+02 0.13820E-02 -0.86414E-03 13798 0.202E-02 0.559E-03 RMM: 10 -0.120461959781E+02 0.12677E-03 -0.83849E-03 14190 0.102E-02 0.520E-03 RMM: 11 -0.120463500075E+02 -0.15403E-03 -0.93360E-03 14347 0.573E-03 0.150E-03 RMM: 12 -0.120464702666E+02 -0.12026E-03 -0.10771E-02 14343 0.375E-03 0.772E-04 RMM: 13 -0.120465411150E+02 -0.70848E-04 -0.11256E-02 14404 0.279E-03 0.281E-04 RMM: 14 -0.120463304895E+02 0.21063E-03 -0.90811E-03 14107 0.237E-03 0.210E-04 RMM: 15 -0.120463936850E+02 -0.63195E-04 -0.97288E-03 13456 0.218E-03 0.777E-05 RMM: 16 -0.120463635025E+02 0.30183E-04 -0.94019E-03 12614 0.209E-03 0.428E-05 RMM: 17 -0.120464538272E+02 -0.90325E-04 -0.10300E-02 12134 0.205E-03 0.299E-05 RMM: 18 -0.120464337249E+02 0.20102E-04 -0.10102E-02 11815 0.204E-03 0.120E-05 RMM: 19 -0.120464101209E+02 0.23604E-04 -0.98643E-03 11593 0.203E-03 0.213E-05 RMM: 20 -0.120462813475E+02 0.12877E-03 -0.85720E-03 11559 0.203E-03 0.104E-05 RMM: 21 -0.120463982667E+02 -0.11692E-03 -0.97410E-03 11417 0.203E-03 0.191E-05 RMM: 22 -0.120465218607E+02 -0.12359E-03 -0.10979E-02 11309 0.203E-03 0.101E-05 RMM: 23 -0.120465005804E+02 0.21280E-04 -0.10770E-02 11191 0.202E-03 0.167E-05 RMM: 24 -0.120462278801E+02 0.27270E-03 -0.80433E-03 11107 0.202E-03 0.109E-05 RMM: 25 -0.120463567056E+02 -0.12883E-03 -0.93276E-03 11031 0.202E-03 0.169E-05 RMM: 26 -0.120464522947E+02 -0.95589E-04 -0.10280E-02 10951 0.202E-03 0.122E-05 RMM: 27 -0.120462903581E+02 0.16194E-03 -0.86604E-03 10829 0.202E-03 0.168E-05 RMM: 28 -0.120463884124E+02 -0.98054E-04 -0.96394E-03 10727 0.202E-03 0.121E-05 RMM: 29 -0.120465576704E+02 -0.16926E-03 -0.11333E-02 10697 0.202E-03 0.167E-05 RMM: 30 -0.120464648685E+02 0.92802E-04 -0.10407E-02 10651 0.202E-03 0.123E-05 RMM: 31 -0.120462474764E+02 0.21739E-03 -0.82387E-03 10581 0.202E-03 0.174E-05 RMM: 32 -0.120463686620E+02 -0.12119E-03 -0.94585E-03 10565 0.202E-03 0.127E-05 RMM: 33 -0.120464173667E+02 -0.48705E-04 -0.99389E-03 10522 0.202E-03 0.169E-05 RMM: 34 -0.120463192331E+02 0.98134E-04 -0.89649E-03 10490 0.202E-03 0.140E-05 RMM: 35 -0.120462984869E+02 0.20746E-04 -0.87524E-03 10423 0.202E-03 0.180E-05 RMM: 36 -0.120464453929E+02 -0.14691E-03 -0.10226E-02 10433 0.202E-03 0.132E-05 RMM: 37 -0.120464939560E+02 -0.48563E-04 -0.10707E-02 10413 0.202E-03 0.179E-05 RMM: 38 -0.120465340606E+02 -0.40105E-04 -0.11112E-02 10366 0.202E-03 0.142E-05 RMM: 39 -0.120462654823E+02 0.26858E-03 -0.84233E-03 10373 0.202E-03 0.187E-05 RMM: 40 -0.120462426867E+02 0.22796E-04 -0.81939E-03 10311 0.202E-03 0.145E-05 RMM: 41 -0.120463354131E+02 -0.92726E-04 -0.91207E-03 10277 0.202E-03 0.187E-05 RMM: 42 -0.120464578129E+02 -0.12240E-03 -0.10341E-02 10305 0.202E-03 0.147E-05 RMM: 43 -0.120464675807E+02 -0.97678E-05 -0.10440E-02 10263 0.202E-03 0.189E-05 RMM: 44 -0.120463386982E+02 0.12888E-03 -0.91487E-03 10234 0.202E-03 0.148E-05 RMM: 45 -0.120464381177E+02 -0.99420E-04 -0.10140E-02 10192 0.202E-03 0.193E-05 RMM: 46 -0.120463614040E+02 0.76714E-04 -0.93721E-03 10232 0.202E-03 0.150E-05 RMM: 47 -0.120464894399E+02 -0.12804E-03 -0.10650E-02 10194 0.202E-03 0.197E-05 RMM: 48 -0.120462949298E+02 0.19451E-03 -0.87210E-03 10200 0.202E-03 0.162E-05 RMM: 49 -0.120463856973E+02 -0.90768E-04 -0.96268E-03 10150 0.202E-03 0.210E-05 RMM: 50 -0.120465493439E+02 -0.16365E-03 -0.11263E-02 10162 0.202E-03 0.167E-05 RMM: 51 -0.120463433851E+02 0.20596E-03 -0.92002E-03 10165 0.202E-03 0.211E-05 RMM: 52 -0.120464480534E+02 -0.10467E-03 -0.10238E-02 10149 0.202E-03 0.175E-05 RMM: 53 -0.120464932555E+02 -0.45202E-04 -0.10692E-02 10108 0.202E-03 0.211E-05 RMM: 54 -0.120463069620E+02 0.18629E-03 -0.88259E-03 10133 0.202E-03 0.173E-05 RMM: 55 -0.120462596885E+02 0.47274E-04 -0.83588E-03 10103 0.202E-03 0.211E-05 RMM: 56 -0.120464027271E+02 -0.14304E-03 -0.97885E-03 10089 0.202E-03 0.171E-05 RMM: 57 -0.120465039022E+02 -0.10118E-03 -0.10794E-02 10041 0.202E-03 0.201E-05 RMM: 58 -0.120463653658E+02 0.13854E-03 -0.94074E-03 10103 0.202E-03 0.170E-05 RMM: 59 -0.120464322292E+02 -0.66863E-04 -0.10081E-02 10072 0.202E-03 0.202E-05 RMM: 60 -0.120464665439E+02 -0.34315E-04 -0.10433E-02 10076 0.202E-03 0.172E-05 change of polarisation eV/A/(eV/A) component 1 : 25.206 -0.132 -0.015 dielectric tensor component 1 : 9.980 -0.047 -0.005 Linear response to external field, progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.119025363302E+02 -0.11903E+02 -0.68718E+01 16090 0.509E+00 RMM: 2 -0.132132333759E+02 -0.13107E+01 -0.87187E-01 15307 0.126E+00 0.603E+00 RMM: 3 -0.122920536057E+02 0.92118E+00 -0.17247E+00 14935 0.184E+00 0.302E+00 RMM: 4 -0.119585382679E+02 0.33352E+00 -0.86161E-01 15038 0.143E+00 0.105E+00 RMM: 5 -0.118436938004E+02 0.11484E+00 -0.62238E-02 15092 0.453E-01 0.278E-01 RMM: 6 -0.118343168671E+02 0.93769E-02 -0.15754E-02 16844 0.182E-01 0.142E-01 RMM: 7 -0.118070663490E+02 0.27251E-01 -0.47081E-03 16609 0.920E-02 0.635E-02 RMM: 8 -0.118115395026E+02 -0.44732E-02 -0.32208E-03 17767 0.426E-02 0.181E-02 RMM: 9 -0.118085028010E+02 0.30367E-02 -0.32877E-03 17937 0.223E-02 0.476E-03 RMM: 10 -0.118089318721E+02 -0.42907E-03 -0.27589E-03 18603 0.131E-02 0.412E-03 RMM: 11 -0.118086993310E+02 0.23254E-03 -0.29114E-03 18727 0.917E-03 0.152E-03 RMM: 12 -0.118088360181E+02 -0.13669E-03 -0.27442E-03 18489 0.757E-03 0.458E-04 RMM: 13 -0.118088557854E+02 -0.19767E-04 -0.29013E-03 18915 0.669E-03 0.341E-04 RMM: 14 -0.118088558799E+02 -0.94530E-07 -0.28489E-03 18579 0.627E-03 0.103E-04 RMM: 15 -0.118088790192E+02 -0.23139E-04 -0.31003E-03 17838 0.606E-03 0.868E-05 RMM: 16 -0.118088471259E+02 0.31893E-04 -0.27359E-03 16979 0.596E-03 0.480E-05 RMM: 17 -0.118088358927E+02 0.11233E-04 -0.26275E-03 16437 0.591E-03 0.370E-05 RMM: 18 -0.118088499473E+02 -0.14055E-04 -0.27688E-03 16112 0.589E-03 0.245E-05 RMM: 19 -0.118088557100E+02 -0.57627E-05 -0.28313E-03 15893 0.588E-03 0.312E-05 RMM: 20 -0.118088423828E+02 0.13327E-04 -0.27052E-03 15750 0.588E-03 0.247E-05 RMM: 21 -0.118088253802E+02 0.17003E-04 -0.25285E-03 15559 0.587E-03 0.335E-05 RMM: 22 -0.118088556463E+02 -0.30266E-04 -0.28434E-03 15439 0.587E-03 0.327E-05 RMM: 23 -0.118088399099E+02 0.15736E-04 -0.26717E-03 15316 0.587E-03 0.353E-05 change of polarisation eV/A/(eV/A) component 2 : 0.000 24.701 -0.000 dielectric tensor component 2 : 0.000 9.800 -0.000 Linear response to external field, progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.114648571870E+02 -0.11465E+02 -0.64936E+01 12388 0.514E+00 RMM: 2 -0.129855600244E+02 -0.15207E+01 -0.78166E-01 11796 0.130E+00 0.603E+00 RMM: 3 -0.120140129278E+02 0.97155E+00 -0.18079E+00 11457 0.188E+00 0.300E+00 RMM: 4 -0.116862404394E+02 0.32777E+00 -0.81561E-01 11786 0.139E+00 0.111E+00 RMM: 5 -0.115883186599E+02 0.97922E-01 -0.51334E-02 11800 0.441E-01 0.390E-01 RMM: 6 -0.115515311975E+02 0.36787E-01 -0.15482E-02 12715 0.194E-01 0.165E-01 RMM: 7 -0.115348425014E+02 0.16689E-01 -0.33380E-03 12818 0.954E-02 0.650E-02 RMM: 8 -0.115314762960E+02 0.33662E-02 -0.15084E-03 13673 0.435E-02 0.157E-02 RMM: 9 -0.115294925617E+02 0.19837E-02 -0.26241E-04 13861 0.220E-02 0.548E-03 RMM: 10 -0.115296160854E+02 -0.12352E-03 -0.37197E-04 14346 0.119E-02 0.444E-03 RMM: 11 -0.115296081802E+02 0.79052E-05 -0.53387E-04 14426 0.770E-03 0.177E-03 RMM: 12 -0.115296175351E+02 -0.93549E-05 -0.51904E-04 14290 0.593E-03 0.580E-04 RMM: 13 -0.115296399456E+02 -0.22411E-04 -0.61565E-04 14565 0.496E-03 0.300E-04 RMM: 14 -0.115296347214E+02 0.52242E-05 -0.58468E-04 14313 0.451E-03 0.137E-04 RMM: 15 -0.115296288807E+02 0.58407E-05 -0.50492E-04 13784 0.430E-03 0.137E-04 RMM: 16 -0.115296330596E+02 -0.41788E-05 -0.58464E-04 12975 0.421E-03 0.307E-05 RMM: 17 -0.115296323208E+02 0.73882E-06 -0.56886E-04 12502 0.417E-03 0.561E-05 RMM: 18 -0.115296313315E+02 0.98923E-06 -0.57742E-04 12272 0.415E-03 0.208E-05 RMM: 19 -0.115296298590E+02 0.14725E-05 -0.53647E-04 12127 0.414E-03 0.397E-05 RMM: 20 -0.115296336775E+02 -0.38185E-05 -0.57645E-04 12026 0.414E-03 0.154E-05 RMM: 21 -0.115296277817E+02 0.58958E-05 -0.50014E-04 11945 0.414E-03 0.339E-05 RMM: 22 -0.115296359549E+02 -0.81732E-05 -0.60835E-04 11820 0.414E-03 0.173E-05 RMM: 23 -0.115296283794E+02 0.75755E-05 -0.53381E-04 11754 0.414E-03 0.325E-05 RMM: 24 -0.115296365502E+02 -0.81709E-05 -0.61023E-04 11609 0.414E-03 0.189E-05 RMM: 25 -0.115296211527E+02 0.15398E-04 -0.46019E-04 11539 0.414E-03 0.314E-05 RMM: 26 -0.115296333391E+02 -0.12186E-04 -0.58235E-04 11494 0.414E-03 0.180E-05 RMM: 27 -0.115296268291E+02 0.65100E-05 -0.51527E-04 11438 0.414E-03 0.315E-05 RMM: 28 -0.115296324091E+02 -0.55800E-05 -0.57376E-04 11332 0.414E-03 0.231E-05 RMM: 29 -0.115296270539E+02 0.53552E-05 -0.50341E-04 11283 0.414E-03 0.309E-05 RMM: 30 -0.115296310119E+02 -0.39580E-05 -0.56099E-04 11274 0.414E-03 0.226E-05 RMM: 31 -0.115296284060E+02 0.26059E-05 -0.52070E-04 11261 0.414E-03 0.334E-05 RMM: 32 -0.115296354908E+02 -0.70848E-05 -0.60827E-04 11161 0.414E-03 0.257E-05 RMM: 33 -0.115296272105E+02 0.82803E-05 -0.51111E-04 11159 0.414E-03 0.338E-05 RMM: 34 -0.115296311993E+02 -0.39888E-05 -0.55869E-04 11096 0.414E-03 0.269E-05 RMM: 35 -0.115296199463E+02 0.11253E-04 -0.44113E-04 11149 0.414E-03 0.336E-05 RMM: 36 -0.115296288302E+02 -0.88839E-05 -0.53883E-04 11094 0.414E-03 0.262E-05 RMM: 37 -0.115296262872E+02 0.25430E-05 -0.49694E-04 11075 0.414E-03 0.328E-05 RMM: 38 -0.115296319170E+02 -0.56298E-05 -0.56899E-04 11002 0.414E-03 0.286E-05 RMM: 39 -0.115296245367E+02 0.73803E-05 -0.49275E-04 11015 0.414E-03 0.334E-05 RMM: 40 -0.115296240462E+02 0.49054E-06 -0.48531E-04 11019 0.414E-03 0.284E-05 RMM: 41 -0.115296262179E+02 -0.21717E-05 -0.51000E-04 10992 0.414E-03 0.300E-05 RMM: 42 -0.115296350270E+02 -0.88091E-05 -0.60062E-04 10967 0.414E-03 0.248E-05 RMM: 43 -0.115296238326E+02 0.11194E-04 -0.48563E-04 10973 0.414E-03 0.264E-05 RMM: 44 -0.115296356746E+02 -0.11842E-04 -0.61796E-04 10878 0.414E-03 0.233E-05 RMM: 45 -0.115296316513E+02 0.40233E-05 -0.54945E-04 10919 0.414E-03 0.262E-05 RMM: 46 -0.115296263178E+02 0.53335E-05 -0.52243E-04 10912 0.414E-03 0.248E-05 change of polarisation eV/A/(eV/A) component 3 : -0.015 -0.113 24.085 dielectric tensor component 3 : -0.005 -0.040 9.580 Born effective charges drift removed