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 0.604846150361E+03 0.60485E+03 -0.54178E+04 5120 0.668E+02
DAV: 2 -0.990381053995E+02 -0.70388E+03 -0.69344E+03 7552 0.185E+02
DAV: 3 -0.139272844676E+03 -0.40235E+02 -0.40173E+02 10176 0.402E+01
DAV: 4 -0.139626280807E+03 -0.35344E+00 -0.35342E+00 7104 0.352E+00
DAV: 5 -0.139632387899E+03 -0.61071E-02 -0.61070E-02 8832 0.355E-01 0.311E+01
DAV: 6 -0.127720050010E+03 0.11912E+02 -0.32737E+01 6208 0.113E+01 0.160E+01
DAV: 7 -0.127755199255E+03 -0.35149E-01 -0.26677E+00 8640 0.327E+00 0.874E+00
DAV: 8 -0.127822630419E+03 -0.67431E-01 -0.84065E-01 6208 0.190E+00 0.154E+00
DAV: 9 -0.127769260838E+03 0.53370E-01 -0.30088E-01 7424 0.109E+00 0.484E-01
DAV: 10 -0.127769636614E+03 -0.37578E-03 -0.18842E-02 6976 0.317E-01 0.220E-01
DAV: 11 -0.127771593078E+03 -0.19565E-02 -0.29051E-03 7424 0.143E-01 0.133E-01
DAV: 12 -0.127771518125E+03 0.74952E-04 -0.70951E-04 7680 0.595E-02 0.349E-02
DAV: 13 -0.127771566392E+03 -0.48267E-04 -0.90886E-05 7488 0.205E-02 0.291E-02
DAV: 14 -0.127771563757E+03 0.26354E-05 -0.54123E-05 7488 0.159E-02 0.680E-03
DAV: 15 -0.127771563871E+03 -0.11386E-06 -0.50530E-06 7360 0.524E-03
1 F= -.12777156E+03 E0= -.12777156E+03 d E =-.135139E-22
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127771563943E+03 -0.72116E-07 -0.16011E-07 7808 0.956E-04
DAV: 2 -0.127771563943E+03 -0.34015E-09 -0.24539E-09 6016 0.112E-04
DAV: 3 -0.127771563943E+03 -0.29104E-10 -0.37415E-10 6336 0.367E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.649966474939E+03 -0.64997E+03 0.38120E+03 12399 0.131E+02
RMM: 2 -0.598530359744E+03 0.51436E+02 -0.18693E+02 10510 0.285E+01
RMM: 3 -0.606121731416E+03 -0.75914E+01 -0.40880E+01 13108 0.957E+00
RMM: 4 -0.607504477012E+03 -0.13827E+01 -0.10204E+01 13752 0.400E+00
RMM: 5 -0.607811251267E+03 -0.30677E+00 -0.18028E+00 13817 0.162E+00
RMM: 6 -0.607856221929E+03 -0.44971E-01 -0.32785E-01 13876 0.679E-01
RMM: 7 -0.607873819035E+03 -0.17597E-01 -0.16801E-01 13948 0.294E-01
RMM: 8 -0.607872061290E+03 0.17577E-02 -0.15049E-01 14086 0.137E-01
RMM: 9 -0.607870905339E+03 0.11560E-02 0.27579E-02 14335 0.702E-02
RMM: 10 -0.607875444703E+03 -0.45394E-02 -0.12865E-02 14511 0.385E-02
RMM: 11 -0.607873352565E+03 0.20921E-02 -0.46174E-03 14737 0.238E-02
RMM: 12 -0.607874635714E+03 -0.12831E-02 -0.19477E-03 14742 0.163E-02
RMM: 13 -0.607874505356E+03 0.13036E-03 -0.85740E-03 14817 0.129E-02
RMM: 14 -0.607874539752E+03 -0.34395E-04 -0.40777E-03 14759 0.112E-02
RMM: 15 -0.607874664265E+03 -0.12451E-03 -0.81455E-03 14735 0.103E-02
RMM: 16 -0.607874750064E+03 -0.85799E-04 -0.87245E-03 14693 0.987E-03
RMM: 17 -0.607874462340E+03 0.28772E-03 -0.87676E-03 14611 0.965E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641035182319E+03 -0.64104E+03 0.38855E+03 12306 0.128E+02
RMM: 2 -0.597967666288E+03 0.43068E+02 -0.18207E+02 10393 0.281E+01
RMM: 3 -0.605828913801E+03 -0.78612E+01 -0.41271E+01 12844 0.947E+00
RMM: 4 -0.607222696080E+03 -0.13938E+01 -0.10307E+01 13552 0.394E+00
RMM: 5 -0.607498410028E+03 -0.27571E+00 -0.15893E+00 13740 0.153E+00
RMM: 6 -0.607542914316E+03 -0.44504E-01 -0.28617E-01 13839 0.625E-01
RMM: 7 -0.607548695426E+03 -0.57811E-02 -0.40330E-02 13897 0.269E-01
RMM: 8 -0.607551221156E+03 -0.25257E-02 0.37005E-02 14112 0.126E-01
RMM: 9 -0.607551537682E+03 -0.31653E-03 0.75514E-03 14285 0.643E-02
RMM: 10 -0.607552959739E+03 -0.14221E-02 0.15846E-02 14489 0.356E-02
RMM: 11 -0.607553247391E+03 -0.28765E-03 0.92372E-04 14677 0.223E-02
RMM: 12 -0.607553296716E+03 -0.49324E-04 0.73754E-03 14661 0.155E-02
RMM: 13 -0.607553266904E+03 0.29811E-04 0.46909E-03 14737 0.123E-02
RMM: 14 -0.607553246808E+03 0.20096E-04 0.67788E-03 14696 0.107E-02
RMM: 15 -0.607553197168E+03 0.49640E-04 0.59425E-03 14701 0.992E-03
RMM: 16 -0.607553362241E+03 -0.16507E-03 0.49161E-03 14658 0.953E-03
RMM: 17 -0.607553226829E+03 0.13541E-03 0.63298E-03 14642 0.936E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.649902089912E+03 -0.64990E+03 0.38235E+03 12461 0.132E+02
RMM: 2 -0.597684067269E+03 0.52218E+02 -0.18693E+02 10549 0.284E+01
RMM: 3 -0.605512168919E+03 -0.78281E+01 -0.40729E+01 13023 0.950E+00
RMM: 4 -0.606869150669E+03 -0.13570E+01 -0.10390E+01 13779 0.396E+00
RMM: 5 -0.607155199591E+03 -0.28605E+00 -0.18988E+00 13846 0.160E+00
RMM: 6 -0.607182171925E+03 -0.26972E-01 -0.25789E-01 13939 0.676E-01
RMM: 7 -0.607212145865E+03 -0.29974E-01 -0.13909E-01 13990 0.292E-01
RMM: 8 -0.607205894937E+03 0.62509E-02 -0.19834E-02 14122 0.138E-01
RMM: 9 -0.607213066021E+03 -0.71711E-02 -0.23287E-02 14342 0.710E-02
RMM: 10 -0.607213114016E+03 -0.47994E-04 -0.55436E-02 14572 0.396E-02
RMM: 11 -0.607214748873E+03 -0.16349E-02 -0.55223E-02 14746 0.249E-02
RMM: 12 -0.607212744200E+03 0.20047E-02 -0.43762E-02 14768 0.176E-02
RMM: 13 -0.607214193319E+03 -0.14491E-02 -0.47165E-02 14800 0.142E-02
RMM: 14 -0.607213182239E+03 0.10111E-02 -0.40818E-02 14768 0.125E-02
RMM: 15 -0.607213224009E+03 -0.41770E-04 -0.41721E-02 14695 0.117E-02
RMM: 16 -0.607214044278E+03 -0.82027E-03 -0.51861E-02 14642 0.113E-02
RMM: 17 -0.607212756165E+03 0.12881E-02 -0.39662E-02 14581 0.112E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118399191645E+02 -0.11840E+02 -0.67979E+01 12406 0.514E+00
RMM: 2 -0.134157782994E+02 -0.15759E+01 -0.76178E-01 11790 0.129E+00
RMM: 3 -0.134718385994E+02 -0.56060E-01 -0.21131E-01 13748 0.470E-01
RMM: 4 -0.134790312244E+02 -0.71926E-02 -0.31440E-02 14128 0.176E-01
RMM: 5 -0.134801119937E+02 -0.10808E-02 -0.54089E-03 14209 0.700E-02
RMM: 6 -0.134802747980E+02 -0.16280E-03 -0.10459E-03 14195 0.306E-02
RMM: 7 -0.134803035540E+02 -0.28756E-04 -0.51745E-04 14083 0.143E-02
RMM: 8 -0.134803094786E+02 -0.59246E-05 -0.20010E-05 13893 0.708E-03
RMM: 9 -0.134803112654E+02 -0.17868E-05 -0.17381E-04 13705 0.364E-03
RMM: 10 -0.134803116943E+02 -0.42889E-06 0.15590E-06 13377 0.195E-03
change of polarisation eV/A/(eV/A) component 1 : 26.961 -0.132 -0.057
dielectric tensor component 1 : 10.605 -0.047 -0.020
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118621210476E+02 -0.11862E+02 -0.68391E+01 12326 0.509E+00
RMM: 2 -0.131649559636E+02 -0.13028E+01 -0.86734E-01 11599 0.126E+00
RMM: 3 -0.132115585960E+02 -0.46603E-01 -0.16992E-01 13439 0.435E-01
RMM: 4 -0.132181038890E+02 -0.65453E-02 -0.26285E-02 13874 0.162E-01
RMM: 5 -0.132190263342E+02 -0.92245E-03 -0.48169E-03 14052 0.652E-02
RMM: 6 -0.132191839895E+02 -0.15766E-03 -0.14311E-03 14060 0.290E-02
RMM: 7 -0.132192155249E+02 -0.31535E-04 -0.10368E-03 13962 0.136E-02
RMM: 8 -0.132192228369E+02 -0.73120E-05 0.76588E-05 13691 0.677E-03
RMM: 9 -0.132192248810E+02 -0.20441E-05 -0.33040E-04 13365 0.352E-03
RMM: 10 -0.132192254928E+02 -0.61180E-06 0.47096E-05 12956 0.190E-03
RMM: 11 -0.132192256735E+02 -0.18072E-06 -0.11129E-04 12449 0.111E-03
RMM: 12 -0.132192257349E+02 -0.61359E-07 0.20399E-05 11583 0.715E-04
RMM: 13 -0.132192257555E+02 -0.20634E-07 -0.42192E-05 10778 0.532E-04
RMM: 14 -0.132192257636E+02 -0.80987E-08 0.10193E-05 10192 0.447E-04
RMM: 15 -0.132192257659E+02 -0.22365E-08 -0.18228E-05 9779 0.409E-04
RMM: 16 -0.132192257701E+02 -0.42603E-08 0.49594E-06 9463 0.391E-04
change of polarisation eV/A/(eV/A) component 2 : -0.132 26.438 -0.115
dielectric tensor component 2 : -0.047 10.419 -0.041
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114453552725E+02 -0.11445E+02 -0.64704E+01 12381 0.515E+00
RMM: 2 -0.129894989972E+02 -0.15441E+01 -0.77810E-01 11841 0.131E+00
RMM: 3 -0.130417897177E+02 -0.52291E-01 -0.18242E-01 13776 0.464E-01
RMM: 4 -0.130483893668E+02 -0.65996E-02 -0.27469E-02 14133 0.176E-01
RMM: 5 -0.130493864483E+02 -0.99708E-03 -0.47559E-03 14210 0.705E-02
RMM: 6 -0.130495389392E+02 -0.15249E-03 -0.11367E-03 14190 0.312E-02
RMM: 7 -0.130495669514E+02 -0.28012E-04 -0.57403E-04 14121 0.146E-02
RMM: 8 -0.130495735843E+02 -0.66330E-05 -0.43440E-05 13858 0.729E-03
RMM: 9 -0.130495753492E+02 -0.17649E-05 -0.15976E-04 13690 0.376E-03
RMM: 10 -0.130495758183E+02 -0.46906E-06 0.13337E-06 13409 0.202E-03
change of polarisation eV/A/(eV/A) component 3 : -0.057 -0.115 26.099
dielectric tensor component 3 : -0.020 -0.041 10.298
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118399191645E+02 -0.11840E+02 -0.67979E+01 12406 0.514E+00
RMM: 2 -0.134157782994E+02 -0.15759E+01 -0.76178E-01 11790 0.129E+00 0.603E+00
RMM: 3 -0.125444310485E+02 0.87135E+00 -0.16933E+00 11435 0.184E+00 0.301E+00
RMM: 4 -0.121723865655E+02 0.37204E+00 -0.81355E-01 11656 0.144E+00 0.103E+00
RMM: 5 -0.120630514185E+02 0.10934E+00 -0.86489E-02 11602 0.466E-01 0.231E-01
RMM: 6 -0.120480968153E+02 0.14955E-01 -0.56455E-02 13112 0.186E-01 0.132E-01
RMM: 7 -0.120324052356E+02 0.15692E-01 -0.40130E-02 12748 0.929E-02 0.596E-02
RMM: 8 -0.120293596440E+02 0.30456E-02 -0.35796E-02 13696 0.424E-02 0.163E-02
RMM: 9 -0.120285275206E+02 0.83212E-03 -0.36413E-02 14068 0.202E-02 0.521E-03
RMM: 10 -0.120286210058E+02 -0.93485E-04 -0.40255E-02 14447 0.106E-02 0.385E-03
RMM: 11 -0.120288135772E+02 -0.19257E-03 -0.42312E-02 14465 0.676E-03 0.160E-03
RMM: 12 -0.120287974277E+02 0.16149E-04 -0.41738E-02 14412 0.509E-03 0.336E-04
RMM: 13 -0.120288125507E+02 -0.15123E-04 -0.41784E-02 14463 0.423E-03 0.320E-04
RMM: 14 -0.120285633266E+02 0.24922E-03 -0.39236E-02 14126 0.382E-03 0.117E-04
RMM: 15 -0.120285203316E+02 0.42995E-04 -0.38799E-02 13533 0.364E-03 0.909E-05
RMM: 16 -0.120283187758E+02 0.20156E-03 -0.36718E-02 12635 0.355E-03 0.261E-05
RMM: 17 -0.120283128820E+02 0.58937E-05 -0.36664E-02 12153 0.351E-03 0.387E-05
RMM: 18 -0.120282300059E+02 0.82876E-04 -0.35811E-02 11830 0.350E-03 0.163E-05
RMM: 19 -0.120282723825E+02 -0.42377E-04 -0.36233E-02 11681 0.349E-03 0.290E-05
RMM: 20 -0.120282417948E+02 0.30588E-04 -0.35884E-02 11583 0.349E-03 0.165E-05
RMM: 21 -0.120282056331E+02 0.36162E-04 -0.35510E-02 11491 0.349E-03 0.286E-05
RMM: 22 -0.120282409395E+02 -0.35306E-04 -0.35814E-02 11388 0.349E-03 0.181E-05
RMM: 23 -0.120281991321E+02 0.41807E-04 -0.35395E-02 11291 0.349E-03 0.304E-05
RMM: 24 -0.120282270926E+02 -0.27961E-04 -0.35651E-02 11159 0.349E-03 0.215E-05
RMM: 25 -0.120281649935E+02 0.62099E-04 -0.35027E-02 11058 0.349E-03 0.323E-05
RMM: 26 -0.120282163332E+02 -0.51340E-04 -0.35530E-02 10990 0.349E-03 0.235E-05
RMM: 27 -0.120281810202E+02 0.35313E-04 -0.35182E-02 10929 0.349E-03 0.331E-05
RMM: 28 -0.120281871019E+02 -0.60818E-05 -0.35227E-02 10857 0.349E-03 0.245E-05
RMM: 29 -0.120281857741E+02 0.13278E-05 -0.35228E-02 10758 0.349E-03 0.340E-05
RMM: 30 -0.120281771385E+02 0.86356E-05 -0.35124E-02 10667 0.349E-03 0.255E-05
RMM: 31 -0.120282098740E+02 -0.32736E-04 -0.35470E-02 10611 0.349E-03 0.374E-05
RMM: 32 -0.120281691812E+02 0.40693E-04 -0.35045E-02 10588 0.349E-03 0.264E-05
RMM: 33 -0.120282119910E+02 -0.42810E-04 -0.35493E-02 10549 0.349E-03 0.365E-05
RMM: 34 -0.120281636508E+02 0.48340E-04 -0.34996E-02 10493 0.349E-03 0.278E-05
RMM: 35 -0.120282424256E+02 -0.78775E-04 -0.35797E-02 10441 0.349E-03 0.370E-05
RMM: 36 -0.120281460877E+02 0.96338E-04 -0.34821E-02 10463 0.349E-03 0.291E-05
RMM: 37 -0.120282469715E+02 -0.10088E-03 -0.35846E-02 10372 0.349E-03 0.362E-05
RMM: 38 -0.120281464385E+02 0.10053E-03 -0.34826E-02 10397 0.349E-03 0.303E-05
RMM: 39 -0.120282656181E+02 -0.11918E-03 -0.36033E-02 10304 0.349E-03 0.375E-05
RMM: 40 -0.120281452188E+02 0.12040E-03 -0.34816E-02 10310 0.349E-03 0.312E-05
RMM: 41 -0.120282905427E+02 -0.14532E-03 -0.36282E-02 10254 0.349E-03 0.385E-05
RMM: 42 -0.120281587341E+02 0.13181E-03 -0.34949E-02 10243 0.349E-03 0.323E-05
RMM: 43 -0.120283170704E+02 -0.15834E-03 -0.36550E-02 10208 0.349E-03 0.388E-05
RMM: 44 -0.120281717968E+02 0.14527E-03 -0.35080E-02 10185 0.349E-03 0.325E-05
RMM: 45 -0.120283391295E+02 -0.16733E-03 -0.36769E-02 10159 0.349E-03 0.391E-05
RMM: 46 -0.120282158572E+02 0.12327E-03 -0.35524E-02 10181 0.349E-03 0.324E-05
RMM: 47 -0.120283942230E+02 -0.17837E-03 -0.37324E-02 10112 0.349E-03 0.388E-05
RMM: 48 -0.120282906544E+02 0.10357E-03 -0.36274E-02 10119 0.349E-03 0.330E-05
RMM: 49 -0.120285601454E+02 -0.26949E-03 -0.38983E-02 10093 0.349E-03 0.399E-05
RMM: 50 -0.120286432505E+02 -0.83105E-04 -0.39800E-02 10108 0.349E-03 0.341E-05
RMM: 51 -0.120281980341E+02 0.44522E-03 -0.35336E-02 10076 0.349E-03 0.391E-05
RMM: 52 -0.120280254450E+02 0.17259E-03 -0.33609E-02 10096 0.349E-03 0.335E-05
RMM: 53 -0.120281652575E+02 -0.13981E-03 -0.35018E-02 10058 0.349E-03 0.387E-05
RMM: 54 -0.120280416422E+02 0.12362E-03 -0.33770E-02 10085 0.349E-03 0.338E-05
RMM: 55 -0.120281725813E+02 -0.13094E-03 -0.35092E-02 10065 0.349E-03 0.372E-05
change of polarisation eV/A/(eV/A) component 1 : 25.179 -0.127 -0.058
dielectric tensor component 1 : 9.970 -0.045 -0.021
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118621209601E+02 -0.11862E+02 -0.68391E+01 16089 0.509E+00
RMM: 2 -0.131649559672E+02 -0.13028E+01 -0.86734E-01 15317 0.126E+00 0.603E+00
RMM: 3 -0.122637920256E+02 0.90116E+00 -0.17029E+00 14912 0.183E+00 0.302E+00
RMM: 4 -0.119267086610E+02 0.33708E+00 -0.85031E-01 15033 0.143E+00 0.105E+00
RMM: 5 -0.118270807885E+02 0.99628E-01 -0.52545E-02 15102 0.455E-01 0.279E-01
RMM: 6 -0.118053248599E+02 0.21756E-01 -0.14611E-02 16782 0.184E-01 0.143E-01
RMM: 7 -0.117870053986E+02 0.18319E-01 -0.37697E-03 16435 0.925E-02 0.621E-02
RMM: 8 -0.117859062029E+02 0.10992E-02 -0.11772E-03 17633 0.414E-02 0.160E-02
RMM: 9 -0.117842860788E+02 0.16201E-02 -0.27959E-04 17967 0.197E-02 0.528E-03
RMM: 10 -0.117842178568E+02 0.68222E-04 0.54963E-04 18665 0.956E-03 0.507E-03
RMM: 11 -0.117841714794E+02 0.46377E-04 -0.17121E-04 18767 0.532E-03 0.159E-03
RMM: 12 -0.117842121240E+02 -0.40645E-04 -0.79635E-05 18717 0.352E-03 0.451E-04
RMM: 13 -0.117842350591E+02 -0.22935E-04 -0.32113E-05 18907 0.262E-03 0.468E-04
RMM: 14 -0.117842311344E+02 0.39247E-05 0.13401E-05 18563 0.219E-03 0.120E-04
RMM: 15 -0.117842289634E+02 0.21710E-05 0.80237E-06 17693 0.198E-03 0.140E-04
RMM: 16 -0.117842309788E+02 -0.20154E-05 0.22263E-05 16623 0.189E-03 0.310E-05
RMM: 17 -0.117842310410E+02 -0.62216E-07 0.10552E-05 15884 0.184E-03 0.465E-05
RMM: 18 -0.117842310133E+02 0.27677E-07 0.98688E-06 15520 0.183E-03 0.175E-05
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.606 0.000
dielectric tensor component 2 : 0.000 9.766 0.000
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114453552725E+02 -0.11445E+02 -0.64704E+01 12381 0.515E+00
RMM: 2 -0.129894989972E+02 -0.15441E+01 -0.77810E-01 11841 0.131E+00 0.604E+00
RMM: 3 -0.120178202723E+02 0.97168E+00 -0.18073E+00 11470 0.188E+00 0.300E+00
RMM: 4 -0.116897358950E+02 0.32808E+00 -0.81585E-01 11770 0.139E+00 0.111E+00
RMM: 5 -0.115929516491E+02 0.96784E-01 -0.49268E-02 11786 0.445E-01 0.389E-01
RMM: 6 -0.115550970604E+02 0.37855E-01 -0.14340E-02 12675 0.196E-01 0.164E-01
RMM: 7 -0.115388967040E+02 0.16200E-01 -0.39545E-03 12724 0.971E-02 0.616E-02
RMM: 8 -0.115352884171E+02 0.36083E-02 -0.77061E-04 13646 0.438E-02 0.137E-02
RMM: 9 -0.115337966933E+02 0.14917E-02 -0.21152E-04 13932 0.211E-02 0.605E-03
RMM: 10 -0.115338098479E+02 -0.13155E-04 0.36400E-04 14368 0.104E-02 0.585E-03
RMM: 11 -0.115338812532E+02 -0.71405E-04 0.11587E-04 14359 0.589E-03 0.168E-03
RMM: 12 -0.115338926483E+02 -0.11395E-04 -0.33609E-04 14492 0.383E-03 0.601E-04
RMM: 13 -0.115339047887E+02 -0.12140E-04 -0.99260E-05 14528 0.284E-03 0.354E-04
RMM: 14 -0.115339029903E+02 0.17984E-05 -0.18607E-04 14305 0.239E-03 0.891E-05
RMM: 15 -0.115339019160E+02 0.10743E-05 -0.18185E-04 13636 0.218E-03 0.143E-04
RMM: 16 -0.115339047508E+02 -0.28348E-05 -0.20703E-04 12913 0.208E-03 0.456E-05
RMM: 17 -0.115339036824E+02 0.10684E-05 -0.14476E-04 12375 0.204E-03 0.522E-05
RMM: 18 -0.115339041114E+02 -0.42898E-06 -0.15052E-04 12115 0.202E-03 0.205E-05
RMM: 19 -0.115339032676E+02 0.84382E-06 -0.16060E-04 11944 0.201E-03 0.344E-05
RMM: 20 -0.115339037974E+02 -0.52985E-06 -0.18832E-04 11846 0.201E-03 0.162E-05
RMM: 21 -0.115339029283E+02 0.86913E-06 -0.13512E-04 11746 0.201E-03 0.278E-05
RMM: 22 -0.115339039366E+02 -0.10083E-05 -0.19442E-04 11635 0.201E-03 0.172E-05
RMM: 23 -0.115339030778E+02 0.85878E-06 -0.15920E-04 11509 0.201E-03 0.249E-05
RMM: 24 -0.115339041050E+02 -0.10272E-05 -0.19125E-04 11474 0.201E-03 0.171E-05
RMM: 25 -0.115339032681E+02 0.83692E-06 -0.16026E-04 11329 0.201E-03 0.238E-05
RMM: 26 -0.115339040327E+02 -0.76464E-06 -0.18996E-04 11286 0.201E-03 0.179E-05
RMM: 27 -0.115339033605E+02 0.67215E-06 -0.15876E-04 11167 0.201E-03 0.226E-05
RMM: 28 -0.115339039709E+02 -0.61038E-06 -0.18656E-04 11046 0.201E-03 0.186E-05
RMM: 29 -0.115339030291E+02 0.94184E-06 -0.15052E-04 10940 0.200E-03 0.224E-05
RMM: 30 -0.115339039973E+02 -0.96823E-06 -0.18477E-04 10875 0.200E-03 0.190E-05
RMM: 31 -0.115339032409E+02 0.75640E-06 -0.16480E-04 10813 0.200E-03 0.217E-05
RMM: 32 -0.115339038207E+02 -0.57981E-06 -0.17883E-04 10786 0.200E-03 0.191E-05
RMM: 33 -0.115339031719E+02 0.64880E-06 -0.16878E-04 10784 0.200E-03 0.214E-05
RMM: 34 -0.115339038811E+02 -0.70916E-06 -0.16937E-04 10705 0.200E-03 0.190E-05
RMM: 35 -0.115339032676E+02 0.61345E-06 -0.17015E-04 10718 0.200E-03 0.214E-05
RMM: 36 -0.115339038054E+02 -0.53780E-06 -0.16224E-04 10629 0.200E-03 0.182E-05
RMM: 37 -0.115339033871E+02 0.41837E-06 -0.16804E-04 10629 0.200E-03 0.217E-05
RMM: 38 -0.115339038831E+02 -0.49603E-06 -0.16566E-04 10597 0.200E-03 0.181E-05
RMM: 39 -0.115339034585E+02 0.42463E-06 -0.16979E-04 10626 0.200E-03 0.202E-05
RMM: 40 -0.115339036454E+02 -0.18693E-06 -0.16853E-04 10583 0.200E-03 0.181E-05
RMM: 41 -0.115339031902E+02 0.45522E-06 -0.16840E-04 10529 0.200E-03 0.205E-05
RMM: 42 -0.115339036344E+02 -0.44421E-06 -0.17707E-04 10505 0.200E-03 0.181E-05
RMM: 43 -0.115339032832E+02 0.35118E-06 -0.17054E-04 10529 0.200E-03 0.189E-05
change of polarisation eV/A/(eV/A) component 3 : -0.058 -0.115 24.091
dielectric tensor component 3 : -0.021 -0.041 9.582
Born effective charges drift removed