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 0.603689144916E+03 0.60369E+03 -0.54197E+04 6656 0.668E+02
DAV: 2 -0.988516368883E+02 -0.70254E+03 -0.69205E+03 9536 0.185E+02
DAV: 3 -0.139254139290E+03 -0.40403E+02 -0.40338E+02 12928 0.403E+01
DAV: 4 -0.139624217392E+03 -0.37008E+00 -0.37004E+00 9216 0.360E+00
DAV: 5 -0.139630663042E+03 -0.64457E-02 -0.64456E-02 11072 0.365E-01 0.311E+01
DAV: 6 -0.127720848822E+03 0.11910E+02 -0.32713E+01 8192 0.113E+01 0.160E+01
DAV: 7 -0.127755301264E+03 -0.34452E-01 -0.26596E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127822372262E+03 -0.67071E-01 -0.83273E-01 7808 0.190E+00 0.153E+00
DAV: 9 -0.127769739380E+03 0.52633E-01 -0.29661E-01 9728 0.108E+00 0.484E-01
DAV: 10 -0.127770156466E+03 -0.41709E-03 -0.18524E-02 9024 0.314E-01 0.220E-01
DAV: 11 -0.127772134146E+03 -0.19777E-02 -0.29303E-03 9728 0.143E-01 0.132E-01
DAV: 12 -0.127772064305E+03 0.69841E-04 -0.68537E-04 9984 0.586E-02 0.351E-02
DAV: 13 -0.127772114204E+03 -0.49899E-04 -0.90350E-05 9600 0.204E-02 0.293E-02
DAV: 14 -0.127772111452E+03 0.27517E-05 -0.56043E-05 9792 0.162E-02 0.667E-03
DAV: 15 -0.127772111623E+03 -0.17097E-06 -0.49826E-06 9792 0.522E-03
1 F= -.12777211E+03 E0= -.12777211E+03 d E =-.262323E-22
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127772111692E+03 -0.69158E-07 -0.17710E-07 10176 0.100E-03
DAV: 2 -0.127772111692E+03 -0.20191E-09 -0.26197E-09 7936 0.116E-04
DAV: 3 -0.127772111692E+03 -0.38199E-10 -0.39139E-10 8192 0.379E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.650268407502E+03 -0.65027E+03 0.38105E+03 16248 0.131E+02
RMM: 2 -0.598543354159E+03 0.51725E+02 -0.18708E+02 13738 0.284E+01
RMM: 3 -0.606152698182E+03 -0.76093E+01 -0.40756E+01 17178 0.956E+00
RMM: 4 -0.607515046164E+03 -0.13623E+01 -0.10485E+01 18034 0.402E+00
RMM: 5 -0.607817201530E+03 -0.30216E+00 -0.19307E+00 17948 0.165E+00
RMM: 6 -0.607867374094E+03 -0.50173E-01 -0.30145E-01 18083 0.703E-01
RMM: 7 -0.607881165601E+03 -0.13792E-01 -0.54392E-02 18155 0.309E-01
RMM: 8 -0.607882648612E+03 -0.14830E-02 -0.14323E-01 18369 0.145E-01
RMM: 9 -0.607882998352E+03 -0.34974E-03 -0.10680E-02 18658 0.743E-02
RMM: 10 -0.607883301916E+03 -0.30356E-03 -0.93870E-03 18967 0.412E-02
RMM: 11 -0.607883542050E+03 -0.24013E-03 -0.20524E-03 19213 0.256E-02
RMM: 12 -0.607883770070E+03 -0.22802E-03 0.11859E-04 19255 0.179E-02
RMM: 13 -0.607883643254E+03 0.12682E-03 -0.31655E-03 19358 0.143E-02
RMM: 14 -0.607883793458E+03 -0.15020E-03 -0.77741E-05 19349 0.126E-02
RMM: 15 -0.607883737589E+03 0.55868E-04 -0.24314E-03 19342 0.118E-02
RMM: 16 -0.607883815831E+03 -0.78241E-04 -0.16458E-03 19283 0.114E-02
RMM: 17 -0.607883706765E+03 0.10907E-03 -0.16132E-03 19249 0.112E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641302841209E+03 -0.64130E+03 0.38798E+03 16150 0.129E+02
RMM: 2 -0.597908801008E+03 0.43394E+02 -0.18339E+02 13646 0.281E+01
RMM: 3 -0.605649948202E+03 -0.77411E+01 -0.41217E+01 16967 0.951E+00
RMM: 4 -0.607034942133E+03 -0.13850E+01 -0.10352E+01 17909 0.394E+00
RMM: 5 -0.607306221431E+03 -0.27128E+00 -0.16360E+00 18006 0.153E+00
RMM: 6 -0.607348263829E+03 -0.42042E-01 -0.28261E-01 18162 0.631E-01
RMM: 7 -0.607355030833E+03 -0.67670E-02 -0.78584E-02 18176 0.273E-01
RMM: 8 -0.607356594711E+03 -0.15639E-02 0.34471E-03 18390 0.128E-01
RMM: 9 -0.607357128115E+03 -0.53340E-03 -0.37945E-02 18641 0.660E-02
RMM: 10 -0.607357159107E+03 -0.30992E-04 -0.22204E-02 18942 0.371E-02
RMM: 11 -0.607357243503E+03 -0.84396E-04 -0.23901E-02 19234 0.237E-02
RMM: 12 -0.607357266916E+03 -0.23413E-04 -0.21173E-02 19214 0.171E-02
RMM: 13 -0.607357226558E+03 0.40358E-04 -0.21676E-02 19322 0.141E-02
RMM: 14 -0.607357298976E+03 -0.72418E-04 -0.21908E-02 19304 0.126E-02
RMM: 15 -0.607357225418E+03 0.73558E-04 -0.21712E-02 19297 0.118E-02
RMM: 16 -0.607357288779E+03 -0.63361E-04 -0.21797E-02 19253 0.115E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.649035116900E+03 -0.64904E+03 0.38299E+03 16319 0.132E+02
RMM: 2 -0.597779607004E+03 0.51256E+02 -0.18773E+02 13793 0.282E+01
RMM: 3 -0.605454832573E+03 -0.76752E+01 -0.40903E+01 17095 0.946E+00
RMM: 4 -0.606752657550E+03 -0.12978E+01 -0.10368E+01 18096 0.396E+00
RMM: 5 -0.607044226825E+03 -0.29157E+00 -0.17925E+00 18089 0.161E+00
RMM: 6 -0.607050896704E+03 -0.66699E-02 0.14249E-01 18174 0.686E-01
RMM: 7 -0.607104184505E+03 -0.53288E-01 0.16620E-01 18210 0.299E-01
RMM: 8 -0.607116721218E+03 -0.12537E-01 -0.78525E-02 18420 0.140E-01
RMM: 9 -0.607116234714E+03 0.48650E-03 0.74901E-02 18697 0.722E-02
RMM: 10 -0.607116275080E+03 -0.40367E-04 0.42724E-02 18995 0.399E-02
RMM: 11 -0.607113131044E+03 0.31440E-02 0.89385E-02 19245 0.247E-02
RMM: 12 -0.607114284058E+03 -0.11530E-02 0.69949E-02 19264 0.174E-02
RMM: 13 -0.607114032405E+03 0.25165E-03 0.75306E-02 19349 0.140E-02
RMM: 14 -0.607113771010E+03 0.26139E-03 0.75878E-02 19333 0.124E-02
RMM: 15 -0.607114510534E+03 -0.73952E-03 0.69689E-02 19305 0.117E-02
RMM: 16 -0.607113842925E+03 0.66761E-03 0.76805E-02 19256 0.113E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118138009184E+02 -0.11814E+02 -0.67709E+01 16177 0.515E+00
RMM: 2 -0.134259845243E+02 -0.16122E+01 -0.77783E-01 15429 0.130E+00
RMM: 3 -0.134815557222E+02 -0.55571E-01 -0.21033E-01 18200 0.474E-01
RMM: 4 -0.134889092734E+02 -0.73536E-02 -0.32550E-02 18541 0.180E-01
RMM: 5 -0.134900512691E+02 -0.11420E-02 -0.58551E-03 18620 0.727E-02
RMM: 6 -0.134902259617E+02 -0.17469E-03 -0.11423E-03 18572 0.319E-02
RMM: 7 -0.134902571680E+02 -0.31206E-04 -0.79615E-04 18459 0.151E-02
RMM: 8 -0.134902637493E+02 -0.65812E-05 0.18230E-05 18186 0.746E-03
RMM: 9 -0.134902656671E+02 -0.19178E-05 -0.21789E-04 18028 0.385E-03
RMM: 10 -0.134902660975E+02 -0.43045E-06 0.99016E-06 17714 0.206E-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 -0.117948426322E+02 -0.11795E+02 -0.67732E+01 16136 0.510E+00
RMM: 2 -0.131549820851E+02 -0.13601E+01 -0.86943E-01 15297 0.127E+00
RMM: 3 -0.132020768201E+02 -0.47095E-01 -0.17637E-01 17982 0.442E-01
RMM: 4 -0.132088020011E+02 -0.67252E-02 -0.27170E-02 18498 0.166E-01
RMM: 5 -0.132097512310E+02 -0.94923E-03 -0.51618E-03 18562 0.680E-02
RMM: 6 -0.132099175643E+02 -0.16633E-03 -0.95864E-04 18516 0.305E-02
RMM: 7 -0.132099508890E+02 -0.33325E-04 -0.67871E-04 18398 0.144E-02
RMM: 8 -0.132099584287E+02 -0.75397E-05 0.19157E-07 18047 0.711E-03
RMM: 9 -0.132099605865E+02 -0.21578E-05 -0.18033E-04 17782 0.369E-03
RMM: 10 -0.132099612419E+02 -0.65532E-06 0.18609E-05 17366 0.199E-03
RMM: 11 -0.132099614317E+02 -0.18989E-06 -0.55698E-05 16717 0.117E-03
RMM: 12 -0.132099614968E+02 -0.65029E-07 0.90635E-06 15559 0.775E-04
change of polarisation eV/A/(eV/A) component 2 : -0.006 26.420 0.009
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 -0.114447777455E+02 -0.11445E+02 -0.64695E+01 16173 0.515E+00
RMM: 2 -0.129957538447E+02 -0.15510E+01 -0.77496E-01 15495 0.131E+00
RMM: 3 -0.130484746182E+02 -0.52721E-01 -0.18667E-01 18169 0.470E-01
RMM: 4 -0.130551818987E+02 -0.67073E-02 -0.28551E-02 18598 0.180E-01
RMM: 5 -0.130562082343E+02 -0.10263E-02 -0.51378E-03 18616 0.726E-02
RMM: 6 -0.130563688849E+02 -0.16065E-03 -0.69948E-04 18582 0.325E-02
RMM: 7 -0.130563984518E+02 -0.29567E-04 -0.79147E-04 18460 0.153E-02
RMM: 8 -0.130564052589E+02 -0.68071E-05 -0.99608E-06 18151 0.763E-03
RMM: 9 -0.130564070509E+02 -0.17921E-05 -0.21141E-04 17945 0.393E-03
RMM: 10 -0.130564075451E+02 -0.49415E-06 0.14305E-05 17778 0.212E-03
RMM: 11 -0.130564076818E+02 -0.13668E-06 -0.66119E-05 17259 0.124E-03
RMM: 12 -0.130564077245E+02 -0.42737E-07 0.90866E-06 16163 0.811E-04
change of polarisation eV/A/(eV/A) component 3 : 0.000 0.009 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 -0.118138009184E+02 -0.11814E+02 -0.67709E+01 16177 0.515E+00
RMM: 2 -0.134259845243E+02 -0.16122E+01 -0.77783E-01 15429 0.130E+00 0.603E+00
RMM: 3 -0.125656168854E+02 0.86037E+00 -0.17249E+00 15041 0.184E+00 0.301E+00
RMM: 4 -0.122292745526E+02 0.33634E+00 -0.90632E-01 15288 0.145E+00 0.103E+00
RMM: 5 -0.121230161282E+02 0.10626E+00 -0.58745E-02 15156 0.470E-01 0.227E-01
RMM: 6 -0.121096251445E+02 0.13391E-01 -0.18240E-02 17233 0.188E-01 0.130E-01
RMM: 7 -0.120932426576E+02 0.16382E-01 -0.52108E-03 16640 0.960E-02 0.595E-02
RMM: 8 -0.120924907883E+02 0.75187E-03 -0.88501E-03 17792 0.439E-02 0.143E-02
RMM: 9 -0.120921888342E+02 0.30195E-03 -0.17158E-02 18031 0.211E-02 0.552E-03
RMM: 10 -0.120905783890E+02 0.16104E-02 -0.31503E-03 18568 0.109E-02 0.440E-03
RMM: 11 -0.120922238619E+02 -0.16455E-02 -0.19200E-02 18858 0.639E-03 0.133E-03
RMM: 12 -0.120906031694E+02 0.16207E-02 -0.30191E-03 18849 0.433E-03 0.637E-04
RMM: 13 -0.120894671386E+02 0.11360E-02 0.84731E-03 19076 0.337E-03 0.279E-04
RMM: 14 -0.120894654311E+02 0.17075E-05 0.84866E-03 18818 0.295E-03 0.155E-04
RMM: 15 -0.120901265064E+02 -0.66108E-03 0.18698E-03 18132 0.276E-03 0.118E-04
RMM: 16 -0.120914716848E+02 -0.13452E-02 -0.11542E-02 17320 0.268E-03 0.490E-05
RMM: 17 -0.120874920273E+02 0.39797E-02 0.28294E-02 16888 0.265E-03 0.587E-05
RMM: 18 -0.120916119035E+02 -0.41199E-02 -0.12954E-02 16576 0.263E-03 0.201E-05
RMM: 19 -0.120916774699E+02 -0.65566E-04 -0.13595E-02 16442 0.263E-03 0.545E-05
RMM: 20 -0.120884938849E+02 0.31836E-02 0.18210E-02 16301 0.263E-03 0.224E-05
RMM: 21 -0.120888104149E+02 -0.31653E-03 0.15029E-02 16218 0.263E-03 0.505E-05
RMM: 22 -0.120907883216E+02 -0.19779E-02 -0.47527E-03 16195 0.263E-03 0.267E-05
RMM: 23 -0.120898283845E+02 0.95994E-03 0.48526E-03 16108 0.263E-03 0.488E-05
RMM: 24 -0.120888347483E+02 0.99364E-03 0.14821E-02 16043 0.262E-03 0.303E-05
RMM: 25 -0.120906093005E+02 -0.17746E-02 -0.29236E-03 15943 0.262E-03 0.483E-05
RMM: 26 -0.120902223194E+02 0.38698E-03 0.95007E-04 15883 0.262E-03 0.310E-05
RMM: 27 -0.120893147338E+02 0.90759E-03 0.10015E-02 15850 0.262E-03 0.491E-05
RMM: 28 -0.120897151957E+02 -0.40046E-03 0.60066E-03 15740 0.262E-03 0.329E-05
RMM: 29 -0.120892184823E+02 0.49671E-03 0.10960E-02 15689 0.262E-03 0.491E-05
RMM: 30 -0.120899383479E+02 -0.71987E-03 0.37828E-03 15554 0.262E-03 0.339E-05
RMM: 31 -0.120901893227E+02 -0.25097E-03 0.12548E-03 15512 0.262E-03 0.489E-05
RMM: 32 -0.120900585486E+02 0.13077E-03 0.25102E-03 15433 0.262E-03 0.354E-05
RMM: 33 -0.120894113578E+02 0.64719E-03 0.90116E-03 15382 0.262E-03 0.477E-05
RMM: 34 -0.120914392741E+02 -0.20279E-02 -0.11269E-02 15371 0.262E-03 0.382E-05
RMM: 35 -0.120897584894E+02 0.16808E-02 0.55118E-03 15324 0.262E-03 0.472E-05
RMM: 36 -0.120888099523E+02 0.94854E-03 0.15027E-02 15310 0.262E-03 0.384E-05
RMM: 37 -0.120901678256E+02 -0.13579E-02 0.13933E-03 15248 0.262E-03 0.471E-05
RMM: 38 -0.120907599012E+02 -0.59208E-03 -0.44849E-03 15245 0.262E-03 0.392E-05
RMM: 39 -0.120884745963E+02 0.22853E-02 0.18355E-02 15199 0.262E-03 0.467E-05
RMM: 40 -0.120885856947E+02 -0.11110E-03 0.17274E-02 15140 0.262E-03 0.397E-05
RMM: 41 -0.120907103639E+02 -0.21247E-02 -0.39457E-03 15126 0.262E-03 0.466E-05
RMM: 42 -0.120913211273E+02 -0.61076E-03 -0.10055E-02 15091 0.262E-03 0.401E-05
RMM: 43 -0.120885095652E+02 0.28116E-02 0.18084E-02 15094 0.262E-03 0.460E-05
RMM: 44 -0.120892081104E+02 -0.69855E-03 0.11075E-02 15085 0.262E-03 0.407E-05
RMM: 45 -0.120901672978E+02 -0.95919E-03 0.14885E-03 15047 0.262E-03 0.463E-05
RMM: 46 -0.120911745259E+02 -0.10072E-02 -0.85852E-03 15064 0.262E-03 0.413E-05
RMM: 47 -0.120880270547E+02 0.31475E-02 0.22940E-02 15001 0.262E-03 0.460E-05
RMM: 48 -0.120908308137E+02 -0.28038E-02 -0.50949E-03 15020 0.262E-03 0.407E-05
RMM: 49 -0.120906254728E+02 0.20534E-03 -0.30215E-03 14998 0.262E-03 0.455E-05
RMM: 50 -0.120890706575E+02 0.15548E-02 0.12487E-02 15018 0.262E-03 0.416E-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 -0.117948426322E+02 -0.11795E+02 -0.67732E+01 16136 0.510E+00
RMM: 2 -0.131549820851E+02 -0.13601E+01 -0.86943E-01 15297 0.127E+00 0.603E+00
RMM: 3 -0.122563395633E+02 0.89864E+00 -0.17282E+00 15024 0.184E+00 0.302E+00
RMM: 4 -0.119193033516E+02 0.33704E+00 -0.84281E-01 15134 0.142E+00 0.105E+00
RMM: 5 -0.118196595633E+02 0.99644E-01 -0.51243E-02 15165 0.453E-01 0.281E-01
RMM: 6 -0.117968206747E+02 0.22839E-01 -0.14366E-02 16885 0.182E-01 0.141E-01
RMM: 7 -0.117792113567E+02 0.17609E-01 -0.32658E-03 16453 0.927E-02 0.611E-02
RMM: 8 -0.117777966489E+02 0.14147E-02 -0.94934E-04 17742 0.421E-02 0.140E-02
RMM: 9 -0.117763702865E+02 0.14264E-02 -0.58243E-04 17834 0.203E-02 0.562E-03
RMM: 10 -0.117762880195E+02 0.82267E-04 -0.17456E-04 18295 0.104E-02 0.772E-03
RMM: 11 -0.117763478333E+02 -0.59814E-04 -0.31266E-04 18501 0.580E-03 0.213E-03
RMM: 12 -0.117763125788E+02 0.35255E-04 -0.32390E-04 18619 0.347E-03 0.212E-03
RMM: 13 -0.117763326138E+02 -0.20035E-04 -0.31804E-04 18676 0.240E-03 0.381E-04
RMM: 14 -0.117763424857E+02 -0.98719E-05 -0.31550E-04 18586 0.193E-03 0.341E-04
RMM: 15 -0.117763422812E+02 0.20452E-06 -0.33381E-04 17582 0.170E-03 0.246E-04
RMM: 16 -0.117763405191E+02 0.17620E-05 -0.30970E-04 16698 0.162E-03 0.162E-04
RMM: 17 -0.117763410497E+02 -0.53058E-06 -0.33073E-04 16211 0.159E-03 0.506E-05
RMM: 18 -0.117763387673E+02 0.22825E-05 -0.30734E-04 15544 0.157E-03 0.986E-05
RMM: 19 -0.117763400756E+02 -0.13084E-05 -0.32604E-04 15438 0.157E-03 0.295E-05
RMM: 20 -0.117763385582E+02 0.15174E-05 -0.31204E-04 15348 0.157E-03 0.100E-04
RMM: 21 -0.117763396355E+02 -0.10773E-05 -0.31390E-04 15262 0.157E-03 0.288E-05
RMM: 22 -0.117763382696E+02 0.13659E-05 -0.31259E-04 15235 0.157E-03 0.991E-05
RMM: 23 -0.117763396086E+02 -0.13390E-05 -0.32476E-04 15188 0.157E-03 0.296E-05
RMM: 24 -0.117763381855E+02 0.14231E-05 -0.31094E-04 15097 0.157E-03 0.975E-05
RMM: 25 -0.117763395680E+02 -0.13825E-05 -0.31849E-04 15072 0.157E-03 0.287E-05
RMM: 26 -0.117763381500E+02 0.14179E-05 -0.31244E-04 14968 0.157E-03 0.949E-05
RMM: 27 -0.117763395893E+02 -0.14393E-05 -0.32091E-04 14890 0.157E-03 0.290E-05
RMM: 28 -0.117763380986E+02 0.14907E-05 -0.30488E-04 14778 0.157E-03 0.929E-05
RMM: 29 -0.117763395528E+02 -0.14542E-05 -0.32165E-04 14748 0.157E-03 0.294E-05
RMM: 30 -0.117763380302E+02 0.15227E-05 -0.30512E-04 14679 0.157E-03 0.900E-05
RMM: 31 -0.117763394936E+02 -0.14634E-05 -0.31936E-04 14613 0.157E-03 0.291E-05
RMM: 32 -0.117763379886E+02 0.15050E-05 -0.30928E-04 14579 0.157E-03 0.865E-05
RMM: 33 -0.117763394569E+02 -0.14683E-05 -0.31701E-04 14535 0.157E-03 0.295E-05
RMM: 34 -0.117763379211E+02 0.15358E-05 -0.31321E-04 14492 0.157E-03 0.822E-05
RMM: 35 -0.117763394435E+02 -0.15224E-05 -0.31443E-04 14459 0.157E-03 0.302E-05
RMM: 36 -0.117763379095E+02 0.15340E-05 -0.31588E-04 14403 0.157E-03 0.784E-05
RMM: 37 -0.117763394039E+02 -0.14944E-05 -0.31662E-04 14389 0.157E-03 0.309E-05
RMM: 38 -0.117763379270E+02 0.14769E-05 -0.32002E-04 14328 0.157E-03 0.753E-05
RMM: 39 -0.117763394034E+02 -0.14763E-05 -0.31900E-04 14289 0.157E-03 0.321E-05
RMM: 40 -0.117763379243E+02 0.14790E-05 -0.31659E-04 14278 0.157E-03 0.728E-05
RMM: 41 -0.117763393397E+02 -0.14154E-05 -0.32097E-04 14270 0.157E-03 0.335E-05
RMM: 42 -0.117763378761E+02 0.14636E-05 -0.31180E-04 14199 0.157E-03 0.703E-05
RMM: 43 -0.117763392935E+02 -0.14174E-05 -0.32204E-04 14203 0.157E-03 0.345E-05
RMM: 44 -0.117763378444E+02 0.14491E-05 -0.31232E-04 14146 0.156E-03 0.676E-05
RMM: 45 -0.117763393105E+02 -0.14660E-05 -0.32348E-04 14129 0.156E-03 0.350E-05
RMM: 46 -0.117763378323E+02 0.14782E-05 -0.31260E-04 14139 0.156E-03 0.655E-05
RMM: 47 -0.117763392820E+02 -0.14498E-05 -0.31870E-04 14135 0.156E-03 0.349E-05
RMM: 48 -0.117763378318E+02 0.14502E-05 -0.31228E-04 14077 0.156E-03 0.630E-05
RMM: 49 -0.117763392278E+02 -0.13960E-05 -0.31813E-04 14078 0.156E-03 0.357E-05
RMM: 50 -0.117763378581E+02 0.13697E-05 -0.31337E-04 14061 0.156E-03 0.605E-05
RMM: 51 -0.117763392531E+02 -0.13950E-05 -0.31879E-04 14064 0.156E-03 0.367E-05
RMM: 52 -0.117763378364E+02 0.14167E-05 -0.31386E-04 14082 0.156E-03 0.583E-05
RMM: 53 -0.117763392469E+02 -0.14105E-05 -0.32034E-04 14035 0.156E-03 0.373E-05
RMM: 54 -0.117763378164E+02 0.14305E-05 -0.31016E-04 14030 0.156E-03 0.561E-05
RMM: 55 -0.117763392002E+02 -0.13838E-05 -0.32077E-04 14031 0.156E-03 0.378E-05
RMM: 56 -0.117763377919E+02 0.14084E-05 -0.30852E-04 14019 0.156E-03 0.547E-05
RMM: 57 -0.117763392218E+02 -0.14300E-05 -0.32109E-04 14023 0.156E-03 0.384E-05
RMM: 58 -0.117763377742E+02 0.14476E-05 -0.30865E-04 13985 0.156E-03 0.502E-05
RMM: 59 -0.117763391934E+02 -0.14192E-05 -0.32164E-04 13997 0.156E-03 0.409E-05
RMM: 60 -0.117763378171E+02 0.13763E-05 -0.31034E-04 13962 0.156E-03 0.487E-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 -0.114447777455E+02 -0.11445E+02 -0.64695E+01 16173 0.515E+00
RMM: 2 -0.129957538447E+02 -0.15510E+01 -0.77496E-01 15495 0.131E+00 0.604E+00
RMM: 3 -0.120239134030E+02 0.97184E+00 -0.18216E+00 15070 0.189E+00 0.300E+00
RMM: 4 -0.116953202421E+02 0.32859E+00 -0.82607E-01 15482 0.139E+00 0.111E+00
RMM: 5 -0.115992818919E+02 0.96038E-01 -0.50232E-02 15489 0.448E-01 0.391E-01
RMM: 6 -0.115609357922E+02 0.38346E-01 -0.14697E-02 16671 0.198E-01 0.166E-01
RMM: 7 -0.115451409970E+02 0.15795E-01 -0.30845E-03 16653 0.984E-02 0.627E-02
RMM: 8 -0.115412478464E+02 0.38932E-02 -0.11454E-03 17730 0.446E-02 0.143E-02
RMM: 9 -0.115396967266E+02 0.15511E-02 -0.23229E-04 17944 0.215E-02 0.598E-03
RMM: 10 -0.115396802277E+02 0.16499E-04 0.39378E-04 18641 0.104E-02 0.550E-03
RMM: 11 -0.115397412790E+02 -0.61051E-04 0.39455E-04 18821 0.564E-03 0.202E-03
RMM: 12 -0.115397794091E+02 -0.38130E-04 0.18577E-04 18871 0.356E-03 0.503E-04
RMM: 13 -0.115397947874E+02 -0.15378E-04 0.20789E-04 19038 0.254E-03 0.480E-04
RMM: 14 -0.115397937946E+02 0.99275E-06 0.26099E-04 18931 0.210E-03 0.131E-04
RMM: 15 -0.115397885954E+02 0.51992E-05 0.30615E-04 18297 0.190E-03 0.225E-04
RMM: 16 -0.115397992939E+02 -0.10699E-04 0.17579E-04 17519 0.181E-03 0.461E-05
RMM: 17 -0.115397927229E+02 0.65709E-05 0.24598E-04 16882 0.178E-03 0.104E-04
RMM: 18 -0.115397937007E+02 -0.97774E-06 0.20668E-04 16587 0.177E-03 0.196E-05
RMM: 19 -0.115397914778E+02 0.22229E-05 0.24141E-04 16459 0.176E-03 0.761E-05
RMM: 20 -0.115397942364E+02 -0.27586E-05 0.20562E-04 16371 0.176E-03 0.210E-05
RMM: 21 -0.115397909383E+02 0.32981E-05 0.29019E-04 16299 0.176E-03 0.650E-05
RMM: 22 -0.115397932518E+02 -0.23134E-05 0.23323E-04 16233 0.176E-03 0.245E-05
RMM: 23 -0.115397905836E+02 0.26681E-05 0.25575E-04 16112 0.176E-03 0.617E-05
RMM: 24 -0.115397923322E+02 -0.17486E-05 0.21350E-04 16067 0.176E-03 0.274E-05
RMM: 25 -0.115397920170E+02 0.31527E-06 0.26655E-04 15999 0.176E-03 0.613E-05
RMM: 26 -0.115397937134E+02 -0.16964E-05 0.22696E-04 15870 0.176E-03 0.301E-05
RMM: 27 -0.115397923371E+02 0.13763E-05 0.26781E-04 15775 0.176E-03 0.613E-05
RMM: 28 -0.115397926898E+02 -0.35262E-06 0.23385E-04 15713 0.176E-03 0.318E-05
RMM: 29 -0.115397918592E+02 0.83057E-06 0.27094E-04 15629 0.176E-03 0.608E-05
RMM: 30 -0.115397929786E+02 -0.11194E-05 0.23054E-04 15535 0.176E-03 0.333E-05
RMM: 31 -0.115397908183E+02 0.21603E-05 0.29017E-04 15500 0.176E-03 0.600E-05
RMM: 32 -0.115397932546E+02 -0.24363E-05 0.22621E-04 15497 0.176E-03 0.347E-05
RMM: 33 -0.115397915750E+02 0.16796E-05 0.26973E-04 15405 0.176E-03 0.583E-05
RMM: 34 -0.115397927082E+02 -0.11332E-05 0.23339E-04 15350 0.176E-03 0.359E-05
RMM: 35 -0.115397904455E+02 0.22627E-05 0.28627E-04 15325 0.176E-03 0.578E-05
RMM: 36 -0.115397939020E+02 -0.34565E-05 0.22789E-04 15249 0.176E-03 0.367E-05
RMM: 37 -0.115397908267E+02 0.30753E-05 0.27962E-04 15261 0.176E-03 0.579E-05
RMM: 38 -0.115397935533E+02 -0.27265E-05 0.23547E-04 15189 0.176E-03 0.371E-05
RMM: 39 -0.115397902275E+02 0.33257E-05 0.28078E-04 15165 0.176E-03 0.574E-05
RMM: 40 -0.115397936167E+02 -0.33892E-05 0.23285E-04 15157 0.176E-03 0.373E-05
RMM: 41 -0.115397898675E+02 0.37492E-05 0.28064E-04 15127 0.176E-03 0.573E-05
RMM: 42 -0.115397935185E+02 -0.36510E-05 0.23412E-04 15121 0.176E-03 0.376E-05
RMM: 43 -0.115397904437E+02 0.30748E-05 0.27732E-04 15070 0.176E-03 0.570E-05
RMM: 44 -0.115397938654E+02 -0.34217E-05 0.22851E-04 15049 0.176E-03 0.376E-05
RMM: 45 -0.115397902203E+02 0.36451E-05 0.28023E-04 15037 0.176E-03 0.567E-05
RMM: 46 -0.115397933042E+02 -0.30839E-05 0.23614E-04 15020 0.176E-03 0.374E-05
RMM: 47 -0.115397898069E+02 0.34974E-05 0.28827E-04 15023 0.176E-03 0.569E-05
RMM: 48 -0.115397941500E+02 -0.43432E-05 0.23317E-04 14984 0.176E-03 0.372E-05
RMM: 49 -0.115397899748E+02 0.41752E-05 0.28672E-04 14987 0.176E-03 0.564E-05
RMM: 50 -0.115397937313E+02 -0.37565E-05 0.23353E-04 14988 0.176E-03 0.371E-05
RMM: 51 -0.115397904449E+02 0.32864E-05 0.27648E-04 14941 0.175E-03 0.564E-05
RMM: 52 -0.115397932773E+02 -0.28324E-05 0.23645E-04 14932 0.175E-03 0.367E-05
RMM: 53 -0.115397898582E+02 0.34191E-05 0.28440E-04 14962 0.176E-03 0.559E-05
RMM: 54 -0.115397936791E+02 -0.38209E-05 0.23165E-04 14959 0.175E-03 0.365E-05
RMM: 55 -0.115397902243E+02 0.34548E-05 0.28230E-04 14917 0.175E-03 0.559E-05
RMM: 56 -0.115397935322E+02 -0.33078E-05 0.22971E-04 14913 0.175E-03 0.364E-05
RMM: 57 -0.115397900422E+02 0.34900E-05 0.28577E-04 14889 0.175E-03 0.554E-05
RMM: 58 -0.115397934877E+02 -0.34456E-05 0.22271E-04 14912 0.175E-03 0.364E-05
RMM: 59 -0.115397899165E+02 0.35712E-05 0.28802E-04 14876 0.175E-03 0.556E-05
RMM: 60 -0.115397933323E+02 -0.34157E-05 0.22291E-04 14876 0.175E-03 0.363E-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