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 0.603694768145E+03 0.60369E+03 -0.54193E+04 6656 0.668E+02 DAV: 2 -0.989229112269E+02 -0.70262E+03 -0.69218E+03 9600 0.185E+02 DAV: 3 -0.139256923929E+03 -0.40334E+02 -0.40271E+02 12992 0.402E+01 DAV: 4 -0.139624217215E+03 -0.36729E+00 -0.36725E+00 9216 0.359E+00 DAV: 5 -0.139630663592E+03 -0.64464E-02 -0.64463E-02 11200 0.365E-01 0.311E+01 DAV: 6 -0.127720987038E+03 0.11910E+02 -0.32714E+01 8128 0.113E+01 0.160E+01 DAV: 7 -0.127755407942E+03 -0.34421E-01 -0.26624E+00 11328 0.327E+00 0.874E+00 DAV: 8 -0.127822790436E+03 -0.67382E-01 -0.83703E-01 7936 0.190E+00 0.153E+00 DAV: 9 -0.127769757484E+03 0.53033E-01 -0.29899E-01 9728 0.109E+00 0.485E-01 DAV: 10 -0.127770152498E+03 -0.39501E-03 -0.18667E-02 9024 0.315E-01 0.221E-01 DAV: 11 -0.127772136353E+03 -0.19839E-02 -0.29380E-03 9728 0.144E-01 0.133E-01 DAV: 12 -0.127772064559E+03 0.71795E-04 -0.69575E-04 9920 0.590E-02 0.352E-02 DAV: 13 -0.127772114344E+03 -0.49785E-04 -0.91708E-05 9856 0.205E-02 0.294E-02 DAV: 14 -0.127772111433E+03 0.29113E-05 -0.56136E-05 9728 0.162E-02 0.664E-03 DAV: 15 -0.127772111623E+03 -0.18995E-06 -0.49375E-06 9856 0.520E-03 1 F= -.12777211E+03 E0= -.12777211E+03 d E =-.605163E-23 Linear response reoptimize wavefunctions to high precision DAV: 1 -0.127772111692E+03 -0.68860E-07 -0.17515E-07 10048 0.100E-03 DAV: 2 -0.127772111692E+03 -0.15461E-09 -0.25621E-09 7872 0.116E-04 DAV: 3 -0.127772111692E+03 0.11460E-09 -0.37239E-10 8192 0.380E-05 Linear response G [H, r] |phi>, progress : Direction: 1 N E dE d eps ncg rms RMM: 1 -0.650268485809E+03 -0.65027E+03 0.38105E+03 16250 0.131E+02 RMM: 2 -0.598560698468E+03 0.51708E+02 -0.18709E+02 13745 0.284E+01 RMM: 3 -0.606165836587E+03 -0.76051E+01 -0.40728E+01 17179 0.955E+00 RMM: 4 -0.607526687574E+03 -0.13609E+01 -0.10481E+01 18039 0.402E+00 RMM: 5 -0.607843841097E+03 -0.31715E+00 -0.20688E+00 17949 0.165E+00 RMM: 6 -0.607877136799E+03 -0.33296E-01 -0.30533E-01 18087 0.703E-01 RMM: 7 -0.607896057636E+03 -0.18921E-01 -0.11627E-01 18155 0.309E-01 RMM: 8 -0.607895218417E+03 0.83922E-03 -0.30662E-02 18392 0.146E-01 RMM: 9 -0.607894509121E+03 0.70930E-03 0.84168E-03 18665 0.747E-02 RMM: 10 -0.607895944787E+03 -0.14357E-02 -0.65251E-03 18977 0.415E-02 RMM: 11 -0.607896083927E+03 -0.13914E-03 0.37484E-03 19196 0.258E-02 RMM: 12 -0.607896265137E+03 -0.18121E-03 0.25597E-03 19245 0.181E-02 RMM: 13 -0.607896311796E+03 -0.46660E-04 0.34892E-03 19337 0.145E-02 RMM: 14 -0.607896297693E+03 0.14104E-04 0.47441E-03 19334 0.128E-02 RMM: 15 -0.607896338385E+03 -0.40692E-04 0.41287E-03 19316 0.120E-02 RMM: 16 -0.607896360932E+03 -0.22548E-04 0.30776E-03 19261 0.116E-02 RMM: 17 -0.607896335353E+03 0.25580E-04 0.35463E-03 19234 0.114E-02 Linear response G [H, r] |phi>, progress : Direction: 2 N E dE d eps ncg rms RMM: 1 -0.641303057100E+03 -0.64130E+03 0.38798E+03 16152 0.129E+02 RMM: 2 -0.597915278317E+03 0.43388E+02 -0.18338E+02 13645 0.281E+01 RMM: 3 -0.605661140241E+03 -0.77459E+01 -0.41248E+01 16963 0.951E+00 RMM: 4 -0.607046226780E+03 -0.13851E+01 -0.10381E+01 17911 0.394E+00 RMM: 5 -0.607316502206E+03 -0.27028E+00 -0.16337E+00 18003 0.153E+00 RMM: 6 -0.607359291919E+03 -0.42790E-01 -0.30078E-01 18164 0.631E-01 RMM: 7 -0.607365197965E+03 -0.59060E-02 -0.76144E-02 18170 0.272E-01 RMM: 8 -0.607366460458E+03 -0.12625E-02 -0.16172E-02 18392 0.128E-01 RMM: 9 -0.607367256584E+03 -0.79613E-03 -0.44875E-03 18625 0.655E-02 RMM: 10 -0.607367213547E+03 0.43037E-04 -0.21829E-03 18945 0.366E-02 RMM: 11 -0.607367231412E+03 -0.17865E-04 -0.38349E-04 19230 0.232E-02 RMM: 12 -0.607367265257E+03 -0.33845E-04 0.17837E-03 19205 0.166E-02 RMM: 13 -0.607367224065E+03 0.41192E-04 0.10888E-03 19306 0.135E-02 RMM: 14 -0.607367271371E+03 -0.47306E-04 0.13924E-03 19250 0.120E-02 RMM: 15 -0.607367191460E+03 0.79911E-04 0.16034E-03 19244 0.113E-02 RMM: 16 -0.607367281254E+03 -0.89794E-04 0.13341E-03 19181 0.109E-02 Linear response G [H, r] |phi>, progress : Direction: 3 N E dE d eps ncg rms RMM: 1 -0.649035124052E+03 -0.64904E+03 0.38299E+03 16319 0.132E+02 RMM: 2 -0.597781181753E+03 0.51254E+02 -0.18788E+02 13795 0.282E+01 RMM: 3 -0.605457260665E+03 -0.76761E+01 -0.41027E+01 17097 0.946E+00 RMM: 4 -0.606749551511E+03 -0.12923E+01 -0.10381E+01 18091 0.396E+00 RMM: 5 -0.607039418626E+03 -0.28987E+00 -0.17878E+00 18087 0.162E+00 RMM: 6 -0.607066727957E+03 -0.27309E-01 -0.53071E-03 18171 0.687E-01 RMM: 7 -0.607106901621E+03 -0.40174E-01 0.27598E-02 18213 0.299E-01 RMM: 8 -0.607112119871E+03 -0.52183E-02 0.60915E-02 18420 0.140E-01 RMM: 9 -0.607112272893E+03 -0.15302E-03 -0.66547E-02 18723 0.726E-02 RMM: 10 -0.607110867084E+03 0.14058E-02 -0.29100E-02 19010 0.404E-02 RMM: 11 -0.607109732188E+03 0.11349E-02 -0.29101E-02 19254 0.251E-02 RMM: 12 -0.607110070054E+03 -0.33787E-03 -0.27065E-02 19251 0.178E-02 RMM: 13 -0.607109172965E+03 0.89709E-03 -0.23316E-02 19354 0.144E-02 RMM: 14 -0.607109736166E+03 -0.56320E-03 -0.25056E-02 19302 0.128E-02 RMM: 15 -0.607109407600E+03 0.32857E-03 -0.21787E-02 19301 0.121E-02 RMM: 16 -0.607109828621E+03 -0.42102E-03 -0.26238E-02 19202 0.117E-02 Linear response to external field (no local field effect), progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.118138033476E+02 -0.11814E+02 -0.67709E+01 16177 0.515E+00 RMM: 2 -0.134260095951E+02 -0.16122E+01 -0.77780E-01 15427 0.130E+00 RMM: 3 -0.134815686980E+02 -0.55559E-01 -0.21040E-01 18202 0.474E-01 RMM: 4 -0.134889085796E+02 -0.73399E-02 -0.32630E-02 18542 0.180E-01 RMM: 5 -0.134900511956E+02 -0.11426E-02 -0.59022E-03 18620 0.728E-02 RMM: 6 -0.134902270441E+02 -0.17585E-03 -0.93418E-04 18572 0.319E-02 RMM: 7 -0.134902582470E+02 -0.31203E-04 -0.64238E-04 18460 0.151E-02 RMM: 8 -0.134902646957E+02 -0.64487E-05 -0.28754E-05 18193 0.746E-03 RMM: 9 -0.134902665586E+02 -0.18628E-05 -0.21073E-04 18025 0.385E-03 RMM: 10 -0.134902669973E+02 -0.43872E-06 0.86058E-06 17739 0.205E-03 change of polarisation eV/A/(eV/A) component 1 : 26.980 0.006 0.000 dielectric tensor component 1 : 10.612 0.002 0.000 Linear response to external field (no local field effect), progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.117948984370E+02 -0.11795E+02 -0.67733E+01 16136 0.510E+00 RMM: 2 -0.131550553337E+02 -0.13602E+01 -0.86951E-01 15296 0.127E+00 RMM: 3 -0.132021515639E+02 -0.47096E-01 -0.17642E-01 17986 0.442E-01 RMM: 4 -0.132088672843E+02 -0.67157E-02 -0.27163E-02 18500 0.166E-01 RMM: 5 -0.132098157452E+02 -0.94846E-03 -0.51816E-03 18561 0.679E-02 RMM: 6 -0.132099823229E+02 -0.16658E-03 -0.42419E-04 18519 0.305E-02 RMM: 7 -0.132100152457E+02 -0.32923E-04 -0.87865E-04 18414 0.144E-02 RMM: 8 -0.132100228410E+02 -0.75952E-05 0.34985E-05 18055 0.712E-03 RMM: 9 -0.132100249542E+02 -0.21132E-05 -0.26423E-04 17767 0.369E-03 RMM: 10 -0.132100255978E+02 -0.64364E-06 0.21293E-05 17371 0.199E-03 RMM: 11 -0.132100257994E+02 -0.20159E-06 -0.88807E-05 16775 0.116E-03 RMM: 12 -0.132100258681E+02 -0.68651E-07 0.12824E-05 15675 0.767E-04 RMM: 13 -0.132100258891E+02 -0.21003E-07 -0.34147E-05 14580 0.584E-04 RMM: 14 -0.132100258994E+02 -0.10360E-07 0.77365E-06 13890 0.501E-04 change of polarisation eV/A/(eV/A) component 2 : 0.006 26.420 -0.008 dielectric tensor component 2 : 0.002 10.412 -0.003 Linear response to external field (no local field effect), progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.114447692591E+02 -0.11445E+02 -0.64695E+01 16173 0.515E+00 RMM: 2 -0.129958423269E+02 -0.15511E+01 -0.77487E-01 15496 0.131E+00 RMM: 3 -0.130484744187E+02 -0.52632E-01 -0.18623E-01 18161 0.470E-01 RMM: 4 -0.130551721968E+02 -0.66978E-02 -0.28532E-02 18597 0.180E-01 RMM: 5 -0.130561987254E+02 -0.10265E-02 -0.50957E-03 18617 0.726E-02 RMM: 6 -0.130563588238E+02 -0.16010E-03 -0.98162E-04 18578 0.324E-02 RMM: 7 -0.130563881931E+02 -0.29369E-04 -0.64053E-04 18465 0.152E-02 RMM: 8 -0.130563949116E+02 -0.67185E-05 -0.40006E-05 18155 0.762E-03 RMM: 9 -0.130563966783E+02 -0.17667E-05 -0.17214E-04 17952 0.393E-03 RMM: 10 -0.130563971901E+02 -0.51177E-06 0.15366E-06 17784 0.212E-03 change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.008 26.113 dielectric tensor component 3 : 0.000 -0.003 10.303 Linear response to external field, progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.118138033476E+02 -0.11814E+02 -0.67709E+01 16177 0.515E+00 RMM: 2 -0.134260095951E+02 -0.16122E+01 -0.77780E-01 15427 0.130E+00 0.603E+00 RMM: 3 -0.125654791581E+02 0.86053E+00 -0.17237E+00 15036 0.184E+00 0.301E+00 RMM: 4 -0.122290598784E+02 0.33642E+00 -0.90627E-01 15285 0.145E+00 0.103E+00 RMM: 5 -0.121229214210E+02 0.10614E+00 -0.58941E-02 15153 0.470E-01 0.227E-01 RMM: 6 -0.121095088873E+02 0.13413E-01 -0.17895E-02 17238 0.188E-01 0.130E-01 RMM: 7 -0.120931739735E+02 0.16335E-01 -0.54865E-03 16641 0.959E-02 0.595E-02 RMM: 8 -0.120925408531E+02 0.63312E-03 -0.10054E-02 17793 0.438E-02 0.142E-02 RMM: 9 -0.120923214663E+02 0.21939E-03 -0.19183E-02 18025 0.211E-02 0.551E-03 RMM: 10 -0.120902713257E+02 0.20501E-02 -0.62069E-04 18580 0.109E-02 0.442E-03 RMM: 11 -0.120919538863E+02 -0.16826E-02 -0.17374E-02 18864 0.639E-03 0.133E-03 RMM: 12 -0.120906491889E+02 0.13047E-02 -0.42124E-03 18844 0.433E-03 0.658E-04 RMM: 13 -0.120897924457E+02 0.85674E-03 0.44805E-03 19085 0.337E-03 0.277E-04 RMM: 14 -0.120886949269E+02 0.10975E-02 0.15453E-02 18797 0.295E-03 0.159E-04 RMM: 15 -0.120901812078E+02 -0.14863E-02 0.61051E-04 18134 0.276E-03 0.122E-04 RMM: 16 -0.120913829997E+02 -0.12018E-02 -0.11307E-02 17323 0.267E-03 0.489E-05 RMM: 17 -0.120876963350E+02 0.36867E-02 0.25510E-02 16863 0.264E-03 0.615E-05 RMM: 18 -0.120909575194E+02 -0.32612E-02 -0.70433E-03 16540 0.263E-03 0.207E-05 RMM: 19 -0.120912858707E+02 -0.32835E-03 -0.10351E-02 16399 0.262E-03 0.563E-05 RMM: 20 -0.120883488863E+02 0.29370E-02 0.18998E-02 16280 0.262E-03 0.236E-05 RMM: 21 -0.120895057390E+02 -0.11569E-02 0.74487E-03 16212 0.262E-03 0.524E-05 RMM: 22 -0.120911813338E+02 -0.16756E-02 -0.93231E-03 16139 0.262E-03 0.291E-05 RMM: 23 -0.120877512624E+02 0.34301E-02 0.24924E-02 16065 0.262E-03 0.515E-05 RMM: 24 -0.120896476908E+02 -0.18964E-02 0.60237E-03 16008 0.262E-03 0.307E-05 RMM: 25 -0.120910959742E+02 -0.14483E-02 -0.84275E-03 15886 0.262E-03 0.514E-05 RMM: 26 -0.120894390211E+02 0.16570E-02 0.81549E-03 15846 0.261E-03 0.321E-05 RMM: 27 -0.120873131834E+02 0.21258E-02 0.29378E-02 15817 0.262E-03 0.516E-05 RMM: 28 -0.120907318573E+02 -0.34187E-02 -0.48315E-03 15717 0.261E-03 0.334E-05 RMM: 29 -0.120913162620E+02 -0.58440E-03 -0.10716E-02 15640 0.261E-03 0.511E-05 RMM: 30 -0.120888453127E+02 0.24709E-02 0.14030E-02 15576 0.261E-03 0.357E-05 RMM: 31 -0.120890388889E+02 -0.19358E-03 0.12078E-02 15517 0.261E-03 0.504E-05 RMM: 32 -0.120915547853E+02 -0.25159E-02 -0.13063E-02 15427 0.261E-03 0.372E-05 RMM: 33 -0.120901925972E+02 0.13622E-02 0.53163E-04 15391 0.261E-03 0.503E-05 RMM: 34 -0.120875395739E+02 0.26530E-02 0.27095E-02 15335 0.261E-03 0.412E-05 RMM: 35 -0.120895454229E+02 -0.20058E-02 0.70943E-03 15374 0.262E-03 0.504E-05 RMM: 36 -0.120918217435E+02 -0.22763E-02 -0.15742E-02 15288 0.261E-03 0.390E-05 RMM: 37 -0.120879837339E+02 0.38380E-02 0.22645E-02 15252 0.261E-03 0.492E-05 RMM: 38 -0.120896858905E+02 -0.17022E-02 0.56817E-03 15246 0.261E-03 0.409E-05 RMM: 39 -0.120910852600E+02 -0.13994E-02 -0.83819E-03 15226 0.261E-03 0.486E-05 RMM: 40 -0.120885520271E+02 0.25332E-02 0.16997E-02 15165 0.261E-03 0.415E-05 RMM: 41 -0.120898052220E+02 -0.12532E-02 0.45060E-03 15191 0.261E-03 0.483E-05 RMM: 42 -0.120903369548E+02 -0.53173E-03 -0.88122E-04 15138 0.261E-03 0.429E-05 RMM: 43 -0.120885708738E+02 0.17661E-02 0.16751E-02 15096 0.261E-03 0.474E-05 change of polarisation eV/A/(eV/A) component 1 : 25.199 0.006 0.000 dielectric tensor component 1 : 9.977 0.002 0.000 Linear response to external field, progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.117948984370E+02 -0.11795E+02 -0.67733E+01 16136 0.510E+00 RMM: 2 -0.131550553337E+02 -0.13602E+01 -0.86951E-01 15296 0.127E+00 0.603E+00 RMM: 3 -0.122524433893E+02 0.90261E+00 -0.17173E+00 15018 0.184E+00 0.302E+00 RMM: 4 -0.119062553129E+02 0.34619E+00 -0.81406E-01 15134 0.142E+00 0.105E+00 RMM: 5 -0.118066728237E+02 0.99582E-01 -0.48862E-02 15169 0.453E-01 0.281E-01 RMM: 6 -0.117838861869E+02 0.22787E-01 -0.14888E-02 16921 0.182E-01 0.141E-01 RMM: 7 -0.117661987425E+02 0.17687E-01 -0.36812E-03 16483 0.926E-02 0.611E-02 RMM: 8 -0.117648736439E+02 0.13251E-02 -0.15811E-03 17764 0.422E-02 0.140E-02 RMM: 9 -0.117634137348E+02 0.14599E-02 -0.65177E-04 17861 0.205E-02 0.565E-03 RMM: 10 -0.117633442549E+02 0.69480E-04 -0.32433E-04 18297 0.106E-02 0.766E-03 RMM: 11 -0.117633958200E+02 -0.51565E-04 0.60965E-05 18527 0.597E-03 0.214E-03 RMM: 12 -0.117633612874E+02 0.34533E-04 0.24861E-05 18640 0.364E-03 0.213E-03 RMM: 13 -0.117633797594E+02 -0.18472E-04 0.10900E-04 18699 0.257E-03 0.380E-04 RMM: 14 -0.117633905563E+02 -0.10797E-04 0.12975E-04 18644 0.209E-03 0.348E-04 RMM: 15 -0.117633896851E+02 0.87116E-06 0.95323E-05 17738 0.186E-03 0.243E-04 RMM: 16 -0.117633891282E+02 0.55693E-06 0.12426E-04 16834 0.177E-03 0.165E-04 RMM: 17 -0.117633887802E+02 0.34803E-06 0.11182E-04 16360 0.174E-03 0.529E-05 RMM: 18 -0.117633875535E+02 0.12266E-05 0.11863E-04 15681 0.173E-03 0.110E-04 RMM: 19 -0.117633879481E+02 -0.39454E-06 0.10423E-04 15526 0.172E-03 0.288E-05 RMM: 20 -0.117633874612E+02 0.48687E-06 0.11312E-04 15479 0.172E-03 0.111E-04 RMM: 21 -0.117633876277E+02 -0.16650E-06 0.10297E-04 15397 0.172E-03 0.292E-05 RMM: 22 -0.117633873698E+02 0.25791E-06 0.10562E-04 15281 0.172E-03 0.109E-04 RMM: 23 -0.117633875687E+02 -0.19894E-06 0.10495E-04 15252 0.172E-03 0.311E-05 RMM: 24 -0.117633873547E+02 0.21404E-06 0.10563E-04 15186 0.172E-03 0.107E-04 RMM: 25 -0.117633875668E+02 -0.21210E-06 0.10257E-04 15083 0.172E-03 0.323E-05 RMM: 26 -0.117633872886E+02 0.27826E-06 0.10682E-04 15006 0.172E-03 0.103E-04 RMM: 27 -0.117633874818E+02 -0.19324E-06 0.99067E-05 14895 0.172E-03 0.344E-05 RMM: 28 -0.117633872486E+02 0.23315E-06 0.10603E-04 14843 0.172E-03 0.986E-05 RMM: 29 -0.117633874237E+02 -0.17509E-06 0.10158E-04 14801 0.172E-03 0.368E-05 RMM: 30 -0.117633872237E+02 0.20003E-06 0.10764E-04 14675 0.172E-03 0.948E-05 RMM: 31 -0.117633873625E+02 -0.13879E-06 0.10214E-04 14645 0.172E-03 0.400E-05 RMM: 32 -0.117633871424E+02 0.22007E-06 0.10478E-04 14565 0.172E-03 0.915E-05 RMM: 33 -0.117633873731E+02 -0.23067E-06 0.10412E-04 14538 0.172E-03 0.431E-05 RMM: 34 -0.117633871638E+02 0.20930E-06 0.10070E-04 14480 0.172E-03 0.886E-05 RMM: 35 -0.117633873440E+02 -0.18018E-06 0.10704E-04 14486 0.172E-03 0.464E-05 RMM: 36 -0.117633870941E+02 0.24985E-06 0.10009E-04 14405 0.172E-03 0.856E-05 RMM: 37 -0.117633873474E+02 -0.25328E-06 0.10740E-04 14383 0.172E-03 0.493E-05 RMM: 38 -0.117633871153E+02 0.23211E-06 0.10030E-04 14294 0.172E-03 0.836E-05 RMM: 39 -0.117633873366E+02 -0.22131E-06 0.10822E-04 14280 0.172E-03 0.515E-05 RMM: 40 -0.117633870589E+02 0.27775E-06 0.10175E-04 14251 0.172E-03 0.809E-05 RMM: 41 -0.117633873205E+02 -0.26166E-06 0.10914E-04 14277 0.172E-03 0.539E-05 RMM: 42 -0.117633870698E+02 0.25076E-06 0.10309E-04 14227 0.172E-03 0.787E-05 RMM: 43 -0.117633872754E+02 -0.20566E-06 0.10847E-04 14191 0.172E-03 0.558E-05 RMM: 44 -0.117633870813E+02 0.19406E-06 0.10138E-04 14194 0.172E-03 0.767E-05 RMM: 45 -0.117633872521E+02 -0.17075E-06 0.10867E-04 14205 0.172E-03 0.573E-05 RMM: 46 -0.117633870311E+02 0.22100E-06 0.99962E-05 14190 0.172E-03 0.746E-05 RMM: 47 -0.117633872454E+02 -0.21432E-06 0.11032E-04 14173 0.172E-03 0.587E-05 RMM: 48 -0.117633870381E+02 0.20732E-06 0.10104E-04 14151 0.172E-03 0.722E-05 RMM: 49 -0.117633872684E+02 -0.23028E-06 0.10933E-04 14143 0.172E-03 0.600E-05 RMM: 50 -0.117633869841E+02 0.28434E-06 0.10277E-04 14090 0.172E-03 0.703E-05 RMM: 51 -0.117633872915E+02 -0.30744E-06 0.10720E-04 14138 0.172E-03 0.612E-05 RMM: 52 -0.117633870014E+02 0.29010E-06 0.10141E-04 14100 0.172E-03 0.687E-05 RMM: 53 -0.117633872486E+02 -0.24721E-06 0.10582E-04 14115 0.172E-03 0.619E-05 RMM: 54 -0.117633869780E+02 0.27062E-06 0.10236E-04 14065 0.172E-03 0.671E-05 change of polarisation eV/A/(eV/A) component 2 : 0.006 24.586 -0.011 dielectric tensor component 2 : 0.002 9.759 -0.004 Linear response to external field, progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.114447692591E+02 -0.11445E+02 -0.64695E+01 16173 0.515E+00 RMM: 2 -0.129958423269E+02 -0.15511E+01 -0.77487E-01 15496 0.131E+00 0.604E+00 RMM: 3 -0.120238859804E+02 0.97196E+00 -0.18212E+00 15065 0.189E+00 0.300E+00 RMM: 4 -0.116952830733E+02 0.32860E+00 -0.82588E-01 15481 0.139E+00 0.111E+00 RMM: 5 -0.115992308529E+02 0.96052E-01 -0.49959E-02 15489 0.448E-01 0.391E-01 RMM: 6 -0.115608994433E+02 0.38331E-01 -0.14331E-02 16672 0.199E-01 0.166E-01 RMM: 7 -0.115450198005E+02 0.15880E-01 -0.35372E-03 16650 0.983E-02 0.628E-02 RMM: 8 -0.115411874363E+02 0.38324E-02 -0.89359E-04 17722 0.446E-02 0.142E-02 RMM: 9 -0.115396549961E+02 0.15324E-02 -0.28658E-04 17946 0.215E-02 0.597E-03 RMM: 10 -0.115396386711E+02 0.16325E-04 -0.30637E-04 18638 0.104E-02 0.549E-03 RMM: 11 -0.115396939659E+02 -0.55295E-04 0.13816E-05 18821 0.565E-03 0.196E-03 RMM: 12 -0.115397355923E+02 -0.41626E-04 -0.24882E-04 18865 0.357E-03 0.500E-04 RMM: 13 -0.115397557418E+02 -0.20150E-04 -0.14851E-04 19062 0.255E-03 0.480E-04 RMM: 14 -0.115397454961E+02 0.10246E-04 -0.10240E-04 18946 0.210E-03 0.128E-04 RMM: 15 -0.115397530015E+02 -0.75054E-05 -0.18375E-04 18282 0.190E-03 0.227E-04 RMM: 16 -0.115397482271E+02 0.47744E-05 -0.92923E-05 17519 0.182E-03 0.479E-05 RMM: 17 -0.115397560745E+02 -0.78474E-05 -0.20312E-04 16859 0.178E-03 0.107E-04 RMM: 18 -0.115397458656E+02 0.10209E-04 -0.64095E-05 16572 0.177E-03 0.195E-05 RMM: 19 -0.115397518285E+02 -0.59630E-05 -0.14082E-04 16489 0.176E-03 0.801E-05 RMM: 20 -0.115397473837E+02 0.44448E-05 -0.82596E-05 16361 0.176E-03 0.196E-05 RMM: 21 -0.115397541691E+02 -0.67854E-05 -0.16614E-04 16281 0.176E-03 0.698E-05 RMM: 22 -0.115397469014E+02 0.72677E-05 -0.10005E-04 16232 0.176E-03 0.226E-05 RMM: 23 -0.115397525848E+02 -0.56833E-05 -0.14337E-04 16109 0.176E-03 0.661E-05 RMM: 24 -0.115397463947E+02 0.61901E-05 -0.79629E-05 16057 0.176E-03 0.257E-05 RMM: 25 -0.115397519999E+02 -0.56052E-05 -0.14433E-04 16004 0.176E-03 0.648E-05 RMM: 26 -0.115397463017E+02 0.56982E-05 -0.86161E-05 15906 0.176E-03 0.280E-05 RMM: 27 -0.115397527884E+02 -0.64867E-05 -0.15907E-04 15800 0.176E-03 0.647E-05 RMM: 28 -0.115397459682E+02 0.68202E-05 -0.80426E-05 15717 0.176E-03 0.303E-05 RMM: 29 -0.115397518044E+02 -0.58363E-05 -0.15278E-04 15634 0.176E-03 0.647E-05 RMM: 30 -0.115397464931E+02 0.53113E-05 -0.82987E-05 15553 0.176E-03 0.324E-05 RMM: 31 -0.115397525738E+02 -0.60807E-05 -0.15655E-04 15500 0.176E-03 0.640E-05 RMM: 32 -0.115397458621E+02 0.67117E-05 -0.78954E-05 15437 0.176E-03 0.343E-05 RMM: 33 -0.115397514931E+02 -0.56310E-05 -0.14585E-04 15405 0.176E-03 0.624E-05 RMM: 34 -0.115397465704E+02 0.49228E-05 -0.88519E-05 15329 0.176E-03 0.354E-05 RMM: 35 -0.115397515223E+02 -0.49520E-05 -0.14768E-04 15272 0.176E-03 0.619E-05 RMM: 36 -0.115397474788E+02 0.40435E-05 -0.10046E-04 15225 0.176E-03 0.362E-05 RMM: 37 -0.115397518114E+02 -0.43326E-05 -0.15358E-04 15218 0.176E-03 0.619E-05 RMM: 38 -0.115397466261E+02 0.51853E-05 -0.89664E-05 15171 0.176E-03 0.361E-05 RMM: 39 -0.115397508324E+02 -0.42063E-05 -0.13582E-04 15138 0.176E-03 0.629E-05 RMM: 40 -0.115397469322E+02 0.39003E-05 -0.88060E-05 15126 0.176E-03 0.364E-05 RMM: 41 -0.115397515236E+02 -0.45914E-05 -0.13858E-04 15130 0.176E-03 0.631E-05 RMM: 42 -0.115397471006E+02 0.44229E-05 -0.87469E-05 15061 0.176E-03 0.371E-05 RMM: 43 -0.115397512963E+02 -0.41956E-05 -0.13413E-04 15074 0.176E-03 0.633E-05 RMM: 44 -0.115397468596E+02 0.44366E-05 -0.82945E-05 15050 0.176E-03 0.373E-05 RMM: 45 -0.115397514760E+02 -0.46164E-05 -0.13653E-04 15022 0.176E-03 0.635E-05 RMM: 46 -0.115397473245E+02 0.41515E-05 -0.85372E-05 15043 0.176E-03 0.374E-05 RMM: 47 -0.115397509479E+02 -0.36235E-05 -0.13465E-04 15005 0.176E-03 0.643E-05 RMM: 48 -0.115397468386E+02 0.41094E-05 -0.81505E-05 14964 0.176E-03 0.372E-05 RMM: 49 -0.115397511901E+02 -0.43515E-05 -0.14001E-04 14983 0.176E-03 0.644E-05 RMM: 50 -0.115397469051E+02 0.42850E-05 -0.84400E-05 14967 0.176E-03 0.372E-05 RMM: 51 -0.115397510312E+02 -0.41261E-05 -0.14034E-04 14946 0.176E-03 0.654E-05 RMM: 52 -0.115397473079E+02 0.37234E-05 -0.87950E-05 14932 0.176E-03 0.375E-05 RMM: 53 -0.115397507231E+02 -0.34152E-05 -0.13831E-04 14936 0.176E-03 0.662E-05 RMM: 54 -0.115397472073E+02 0.35158E-05 -0.85606E-05 14959 0.176E-03 0.382E-05 RMM: 55 -0.115397510622E+02 -0.38550E-05 -0.14070E-04 14910 0.176E-03 0.666E-05 RMM: 56 -0.115397471085E+02 0.39538E-05 -0.83476E-05 14883 0.176E-03 0.386E-05 RMM: 57 -0.115397507176E+02 -0.36091E-05 -0.13838E-04 14884 0.176E-03 0.665E-05 RMM: 58 -0.115397484087E+02 0.23089E-05 -0.96848E-05 14900 0.176E-03 0.392E-05 RMM: 59 -0.115397501259E+02 -0.17172E-05 -0.13463E-04 14890 0.176E-03 0.667E-05 RMM: 60 -0.115397479823E+02 0.21435E-05 -0.92203E-05 14871 0.176E-03 0.397E-05 change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.011 24.100 dielectric tensor component 3 : 0.000 -0.004 9.586 Born effective charges drift removed