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 0.603728229877E+03 0.60373E+03 -0.54196E+04 6656 0.668E+02
DAV: 2 -0.988755647032E+02 -0.70260E+03 -0.69219E+03 9600 0.185E+02
DAV: 3 -0.139241555323E+03 -0.40366E+02 -0.40302E+02 13056 0.403E+01
DAV: 4 -0.139607140250E+03 -0.36558E+00 -0.36555E+00 9280 0.358E+00
DAV: 5 -0.139613485130E+03 -0.63449E-02 -0.63448E-02 11264 0.361E-01 0.312E+01
DAV: 6 -0.127708278046E+03 0.11905E+02 -0.32723E+01 8256 0.113E+01 0.160E+01
DAV: 7 -0.127741740340E+03 -0.33462E-01 -0.26596E+00 11264 0.327E+00 0.874E+00
DAV: 8 -0.127808687356E+03 -0.66947E-01 -0.83172E-01 8000 0.190E+00 0.153E+00
DAV: 9 -0.127756231260E+03 0.52456E-01 -0.29592E-01 9728 0.108E+00 0.485E-01
DAV: 10 -0.127756611019E+03 -0.37976E-03 -0.18278E-02 9152 0.312E-01 0.222E-01
DAV: 11 -0.127758625199E+03 -0.20142E-02 -0.29375E-03 9728 0.144E-01 0.134E-01
DAV: 12 -0.127758545544E+03 0.79656E-04 -0.61902E-04 9920 0.560E-02 0.408E-02
DAV: 13 -0.127758593080E+03 -0.47537E-04 -0.58549E-05 9728 0.172E-02 0.252E-02
DAV: 14 -0.127758596501E+03 -0.34206E-05 -0.22433E-05 10048 0.110E-02 0.476E-03
DAV: 15 -0.127758597704E+03 -0.12026E-05 -0.33139E-06 10752 0.383E-03 0.440E-03
DAV: 16 -0.127758597672E+03 0.31881E-07 -0.13056E-06 8128 0.257E-03
1 F= -.12775860E+03 E0= -.12775860E+03 d E =-.278134E-21
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127758597711E+03 -0.39652E-07 -0.14382E-07 9920 0.873E-04
DAV: 2 -0.127758597712E+03 -0.25830E-09 -0.24061E-09 7296 0.124E-04
DAV: 3 -0.127758597712E+03 -0.14006E-09 -0.22611E-10 8128 0.322E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.653601327450E+03 -0.65360E+03 0.37803E+03 16220 0.130E+02
RMM: 2 -0.598495595496E+03 0.55106E+02 -0.18640E+02 13721 0.285E+01
RMM: 3 -0.606151626276E+03 -0.76560E+01 -0.39701E+01 17123 0.953E+00
RMM: 4 -0.607543713706E+03 -0.13921E+01 -0.10615E+01 17989 0.406E+00
RMM: 5 -0.607852121281E+03 -0.30841E+00 -0.19819E+00 17968 0.167E+00
RMM: 6 -0.607893379838E+03 -0.41259E-01 -0.26537E-01 18103 0.719E-01
RMM: 7 -0.607920078163E+03 -0.26698E-01 -0.25919E-02 18111 0.315E-01
RMM: 8 -0.607923186947E+03 -0.31088E-02 -0.29966E-02 18366 0.148E-01
RMM: 9 -0.607922545194E+03 0.64175E-03 0.27866E-02 18517 0.758E-02
RMM: 10 -0.607921444001E+03 0.11012E-02 0.14580E-02 18661 0.421E-02
RMM: 11 -0.607922681683E+03 -0.12377E-02 0.16680E-03 18836 0.263E-02
RMM: 12 -0.607922232639E+03 0.44904E-03 0.15686E-03 18743 0.186E-02
RMM: 13 -0.607924172717E+03 -0.19401E-02 -0.15899E-02 18773 0.150E-02
RMM: 14 -0.607921802883E+03 0.23698E-02 0.54924E-03 18718 0.133E-02
RMM: 15 -0.607922740507E+03 -0.93762E-03 -0.43376E-03 18711 0.125E-02
RMM: 16 -0.607922228828E+03 0.51168E-03 0.98715E-04 18611 0.121E-02
RMM: 17 -0.607923629167E+03 -0.14003E-02 -0.13818E-02 18514 0.119E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641843021495E+03 -0.64184E+03 0.38768E+03 16177 0.129E+02
RMM: 2 -0.597985328603E+03 0.43858E+02 -0.18167E+02 13645 0.276E+01
RMM: 3 -0.605719203904E+03 -0.77339E+01 -0.41036E+01 16838 0.946E+00
RMM: 4 -0.607076536276E+03 -0.13573E+01 -0.10666E+01 17903 0.395E+00
RMM: 5 -0.607346666073E+03 -0.27013E+00 -0.17822E+00 18007 0.156E+00
RMM: 6 -0.607390346051E+03 -0.43680E-01 -0.33872E-01 18136 0.646E-01
RMM: 7 -0.607397828828E+03 -0.74828E-02 -0.63063E-02 18147 0.279E-01
RMM: 8 -0.607399396143E+03 -0.15673E-02 -0.18782E-02 18357 0.130E-01
RMM: 9 -0.607399779041E+03 -0.38290E-03 -0.98564E-03 18484 0.664E-02
RMM: 10 -0.607399950488E+03 -0.17145E-03 0.61574E-04 18637 0.363E-02
RMM: 11 -0.607399971067E+03 -0.20580E-04 -0.32145E-04 18816 0.225E-02
RMM: 12 -0.607400016346E+03 -0.45279E-04 0.25887E-03 18695 0.155E-02
RMM: 13 -0.607399932183E+03 0.84163E-04 0.88939E-04 18727 0.124E-02
RMM: 14 -0.607400013164E+03 -0.80982E-04 0.52682E-04 18605 0.108E-02
RMM: 15 -0.607399964183E+03 0.48981E-04 0.23699E-04 18563 0.101E-02
RMM: 16 -0.607400065475E+03 -0.10129E-03 0.91224E-04 18371 0.977E-03
RMM: 17 -0.607399963165E+03 0.10231E-03 -0.21908E-04 18255 0.960E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.652365305794E+03 -0.65237E+03 0.37989E+03 16273 0.131E+02
RMM: 2 -0.597795838273E+03 0.54569E+02 -0.18655E+02 13787 0.281E+01
RMM: 3 -0.605380772383E+03 -0.75849E+01 -0.39837E+01 17036 0.943E+00
RMM: 4 -0.606671111718E+03 -0.12903E+01 -0.99475E+00 18019 0.399E+00
RMM: 5 -0.607023824797E+03 -0.35271E+00 -0.18608E+00 18035 0.164E+00
RMM: 6 -0.607093307304E+03 -0.69483E-01 -0.52380E-01 18150 0.694E-01
RMM: 7 -0.607095565026E+03 -0.22577E-02 -0.12154E-01 18096 0.303E-01
RMM: 8 -0.607073497976E+03 0.22067E-01 0.23866E-01 18307 0.142E-01
RMM: 9 -0.607091671802E+03 -0.18174E-01 0.33113E-02 18522 0.731E-02
RMM: 10 -0.607097712222E+03 -0.60404E-02 0.10134E-02 18672 0.405E-02
RMM: 11 -0.607096754627E+03 0.95760E-03 0.15190E-02 18785 0.253E-02
RMM: 12 -0.607095587401E+03 0.11672E-02 0.24881E-02 18726 0.180E-02
RMM: 13 -0.607096928479E+03 -0.13411E-02 0.14359E-02 18743 0.145E-02
RMM: 14 -0.607095308156E+03 0.16203E-02 0.30991E-02 18662 0.129E-02
RMM: 15 -0.607096003746E+03 -0.69559E-03 0.24875E-02 18641 0.121E-02
RMM: 16 -0.607096166759E+03 -0.16301E-03 0.24914E-02 18494 0.118E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117960623673E+02 -0.11796E+02 -0.67545E+01 16156 0.515E+00
RMM: 2 -0.134198138114E+02 -0.16238E+01 -0.82038E-01 15424 0.130E+00
RMM: 3 -0.134745622945E+02 -0.54748E-01 -0.20978E-01 18183 0.473E-01
RMM: 4 -0.134817173409E+02 -0.71550E-02 -0.34453E-02 18532 0.182E-01
RMM: 5 -0.134828439887E+02 -0.11266E-02 -0.63382E-03 18616 0.746E-02
RMM: 6 -0.134830297897E+02 -0.18580E-03 -0.11599E-03 18546 0.330E-02
RMM: 7 -0.134830634877E+02 -0.33698E-04 -0.74443E-04 18402 0.155E-02
RMM: 8 -0.134830705892E+02 -0.71015E-05 -0.26438E-05 18134 0.770E-03
RMM: 9 -0.134830726210E+02 -0.20318E-05 -0.19701E-04 17977 0.398E-03
RMM: 10 -0.134830731350E+02 -0.51394E-06 0.80515E-07 17671 0.213E-03
change of polarisation eV/A/(eV/A) component 1 : 26.966 0.019 0.001
dielectric tensor component 1 : 10.607 0.007 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 -0.117697893803E+02 -0.11770E+02 -0.67488E+01 16115 0.510E+00
RMM: 2 -0.131437808254E+02 -0.13740E+01 -0.90951E-01 15256 0.127E+00
RMM: 3 -0.131903848630E+02 -0.46604E-01 -0.18197E-01 17934 0.442E-01
RMM: 4 -0.131971593166E+02 -0.67745E-02 -0.30763E-02 18438 0.171E-01
RMM: 5 -0.131981057557E+02 -0.94644E-03 -0.56939E-03 18545 0.702E-02
RMM: 6 -0.131982882824E+02 -0.18253E-03 -0.13458E-03 18493 0.316E-02
RMM: 7 -0.131983228347E+02 -0.34552E-04 -0.74212E-04 18358 0.149E-02
RMM: 8 -0.131983310066E+02 -0.81719E-05 0.17063E-05 18014 0.739E-03
RMM: 9 -0.131983331797E+02 -0.21731E-05 -0.21399E-04 17733 0.382E-03
RMM: 10 -0.131983338329E+02 -0.65324E-06 0.16921E-05 17385 0.205E-03
RMM: 11 -0.131983340274E+02 -0.19445E-06 -0.66528E-05 16747 0.119E-03
RMM: 12 -0.131983340924E+02 -0.64992E-07 0.92297E-06 15703 0.766E-04
change of polarisation eV/A/(eV/A) component 2 : 0.019 26.397 -0.030
dielectric tensor component 2 : 0.007 10.404 -0.011
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114318844910E+02 -0.11432E+02 -0.64579E+01 16153 0.514E+00
RMM: 2 -0.129887553594E+02 -0.15569E+01 -0.81386E-01 15390 0.130E+00
RMM: 3 -0.130401596263E+02 -0.51404E-01 -0.18370E-01 18164 0.463E-01
RMM: 4 -0.130468147947E+02 -0.66552E-02 -0.30522E-02 18549 0.180E-01
RMM: 5 -0.130478511667E+02 -0.10364E-02 -0.56331E-03 18625 0.734E-02
RMM: 6 -0.130480218132E+02 -0.17065E-03 -0.13012E-03 18567 0.330E-02
RMM: 7 -0.130480532945E+02 -0.31481E-04 -0.72528E-04 18413 0.156E-02
RMM: 8 -0.130480608218E+02 -0.75273E-05 -0.15384E-05 18073 0.776E-03
RMM: 9 -0.130480627578E+02 -0.19359E-05 -0.18895E-04 17891 0.399E-03
RMM: 10 -0.130480632932E+02 -0.53542E-06 0.16618E-05 17681 0.212E-03
RMM: 11 -0.130480634362E+02 -0.14302E-06 -0.55405E-05 17127 0.120E-03
RMM: 12 -0.130480634773E+02 -0.41089E-07 0.90236E-06 15942 0.756E-04
change of polarisation eV/A/(eV/A) component 3 : 0.001 -0.030 26.096
dielectric tensor component 3 : 0.000 -0.011 10.297
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117960623673E+02 -0.11796E+02 -0.67545E+01 16156 0.515E+00
RMM: 2 -0.134198138114E+02 -0.16238E+01 -0.82038E-01 15424 0.130E+00 0.602E+00
RMM: 3 -0.125588282265E+02 0.86099E+00 -0.17244E+00 14986 0.184E+00 0.302E+00
RMM: 4 -0.122238297931E+02 0.33500E+00 -0.90630E-01 15278 0.145E+00 0.104E+00
RMM: 5 -0.121178064004E+02 0.10602E+00 -0.49905E-02 15081 0.457E-01 0.226E-01
RMM: 6 -0.121030761954E+02 0.14730E-01 -0.10555E-02 17149 0.182E-01 0.125E-01
RMM: 7 -0.120866694149E+02 0.16407E-01 0.76783E-04 16641 0.934E-02 0.586E-02
RMM: 8 -0.120854414026E+02 0.12280E-02 0.35320E-03 17793 0.422E-02 0.132E-02
RMM: 9 -0.120839632267E+02 0.14782E-02 0.64000E-03 17950 0.204E-02 0.555E-03
RMM: 10 -0.120845414656E+02 -0.57824E-03 -0.88491E-04 18427 0.105E-02 0.454E-03
RMM: 11 -0.120837275070E+02 0.81396E-03 0.82866E-03 18551 0.602E-03 0.126E-03
RMM: 12 -0.120843747280E+02 -0.64722E-03 0.18323E-03 18437 0.395E-03 0.752E-04
RMM: 13 -0.120839632075E+02 0.41152E-03 0.60374E-03 18485 0.289E-03 0.271E-04
RMM: 14 -0.120842925601E+02 -0.32935E-03 0.27572E-03 18023 0.242E-03 0.199E-04
RMM: 15 -0.120840801718E+02 0.21239E-03 0.48810E-03 16934 0.220E-03 0.914E-05
RMM: 16 -0.120840911842E+02 -0.11012E-04 0.47890E-03 15889 0.211E-03 0.604E-05
RMM: 17 -0.120844917062E+02 -0.40052E-03 0.75967E-04 15415 0.207E-03 0.397E-05
RMM: 18 -0.120840524704E+02 0.43924E-03 0.51655E-03 15114 0.206E-03 0.167E-05
RMM: 19 -0.120843059290E+02 -0.25346E-03 0.26210E-03 14791 0.205E-03 0.350E-05
RMM: 20 -0.120840115479E+02 0.29438E-03 0.55536E-03 14491 0.205E-03 0.191E-05
RMM: 21 -0.120844529890E+02 -0.44144E-03 0.11419E-03 14308 0.205E-03 0.349E-05
RMM: 22 -0.120841360425E+02 0.31695E-03 0.42938E-03 14178 0.205E-03 0.259E-05
RMM: 23 -0.120844221294E+02 -0.28609E-03 0.14509E-03 14042 0.205E-03 0.349E-05
RMM: 24 -0.120839474143E+02 0.47472E-03 0.61624E-03 13958 0.204E-03 0.263E-05
RMM: 25 -0.120844127105E+02 -0.46530E-03 0.14914E-03 13849 0.204E-03 0.365E-05
RMM: 26 -0.120841035029E+02 0.30921E-03 0.46025E-03 13743 0.204E-03 0.212E-05
RMM: 27 -0.120843684288E+02 -0.26493E-03 0.19396E-03 13658 0.204E-03 0.403E-05
RMM: 28 -0.120839848222E+02 0.38361E-03 0.57839E-03 13530 0.204E-03 0.183E-05
RMM: 29 -0.120845436352E+02 -0.55881E-03 0.18295E-04 13446 0.204E-03 0.440E-05
RMM: 30 -0.120840013050E+02 0.54233E-03 0.56172E-03 13373 0.204E-03 0.187E-05
RMM: 31 -0.120842793510E+02 -0.27805E-03 0.28456E-03 13314 0.204E-03 0.455E-05
RMM: 32 -0.120841961763E+02 0.83175E-04 0.36651E-03 13239 0.204E-03 0.196E-05
RMM: 33 -0.120841638635E+02 0.32313E-04 0.39854E-03 13198 0.204E-03 0.459E-05
RMM: 34 -0.120840398604E+02 0.12400E-03 0.52325E-03 13159 0.204E-03 0.211E-05
RMM: 35 -0.120842825302E+02 -0.24267E-03 0.27955E-03 13122 0.204E-03 0.446E-05
RMM: 36 -0.120841771810E+02 0.10535E-03 0.38548E-03 13079 0.204E-03 0.240E-05
RMM: 37 -0.120841929555E+02 -0.15774E-04 0.37048E-03 13054 0.204E-03 0.438E-05
RMM: 38 -0.120842579996E+02 -0.65044E-04 0.30562E-03 13015 0.204E-03 0.263E-05
RMM: 39 -0.120841021315E+02 0.15587E-03 0.46130E-03 12953 0.204E-03 0.425E-05
RMM: 40 -0.120844735862E+02 -0.37145E-03 0.89589E-04 12913 0.204E-03 0.290E-05
RMM: 41 -0.120841187822E+02 0.35480E-03 0.44459E-03 12885 0.204E-03 0.402E-05
RMM: 42 -0.120843053737E+02 -0.18659E-03 0.25840E-03 12876 0.204E-03 0.325E-05
RMM: 43 -0.120840138931E+02 0.29148E-03 0.54938E-03 12821 0.204E-03 0.379E-05
RMM: 44 -0.120844056589E+02 -0.39177E-03 0.15782E-03 12791 0.204E-03 0.360E-05
change of polarisation eV/A/(eV/A) component 1 : 25.184 0.016 0.001
dielectric tensor component 1 : 9.972 0.006 0.000
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117697893803E+02 -0.11770E+02 -0.67488E+01 16115 0.510E+00
RMM: 2 -0.131437808254E+02 -0.13740E+01 -0.90951E-01 15256 0.127E+00 0.603E+00
RMM: 3 -0.122398039777E+02 0.90398E+00 -0.17338E+00 14982 0.184E+00 0.302E+00
RMM: 4 -0.119054613567E+02 0.33434E+00 -0.83600E-01 15168 0.141E+00 0.106E+00
RMM: 5 -0.118163764624E+02 0.89085E-01 -0.48195E-02 15246 0.429E-01 0.347E-01
RMM: 6 -0.117808697376E+02 0.35507E-01 -0.13678E-02 16661 0.188E-01 0.158E-01
RMM: 7 -0.117691053181E+02 0.11764E-01 -0.41032E-03 16984 0.884E-02 0.683E-02
RMM: 8 -0.117612726109E+02 0.78327E-02 -0.11852E-03 17053 0.449E-02 0.241E-02
RMM: 9 -0.117602627684E+02 0.10098E-02 -0.55028E-04 18139 0.218E-02 0.697E-03
RMM: 10 -0.117599074029E+02 0.35537E-03 -0.37678E-04 18398 0.109E-02 0.327E-03
RMM: 11 -0.117598272310E+02 0.80172E-04 -0.10044E-04 18694 0.611E-03 0.314E-03
RMM: 12 -0.117598705175E+02 -0.43287E-04 0.29703E-04 18561 0.396E-03 0.415E-04
RMM: 13 -0.117598886805E+02 -0.18163E-04 0.26605E-04 18700 0.287E-03 0.466E-04
RMM: 14 -0.117598765064E+02 0.12174E-04 0.37733E-04 18161 0.236E-03 0.126E-04
RMM: 15 -0.117598809598E+02 -0.44534E-05 0.34514E-04 17233 0.212E-03 0.913E-05
RMM: 16 -0.117598868197E+02 -0.58598E-05 0.32094E-04 16178 0.202E-03 0.432E-05
RMM: 17 -0.117598800428E+02 0.67768E-05 0.38324E-04 15667 0.198E-03 0.422E-05
RMM: 18 -0.117598886806E+02 -0.86378E-05 0.30803E-04 15323 0.196E-03 0.127E-05
RMM: 19 -0.117598761125E+02 0.12568E-04 0.42486E-04 15027 0.196E-03 0.278E-05
RMM: 20 -0.117598891427E+02 -0.13030E-04 0.29555E-04 14704 0.195E-03 0.132E-05
RMM: 21 -0.117598784516E+02 0.10691E-04 0.39738E-04 14479 0.195E-03 0.224E-05
RMM: 22 -0.117598879923E+02 -0.95407E-05 0.31403E-04 14347 0.195E-03 0.134E-05
RMM: 23 -0.117598823399E+02 0.56524E-05 0.35709E-04 14255 0.195E-03 0.187E-05
RMM: 24 -0.117598840097E+02 -0.16698E-05 0.35092E-04 14134 0.195E-03 0.134E-05
RMM: 25 -0.117598874859E+02 -0.34762E-05 0.30724E-04 13997 0.195E-03 0.180E-05
RMM: 26 -0.117598805711E+02 0.69148E-05 0.38401E-04 13877 0.195E-03 0.134E-05
RMM: 27 -0.117598887278E+02 -0.81567E-05 0.29356E-04 13825 0.195E-03 0.175E-05
RMM: 28 -0.117598783170E+02 0.10411E-04 0.40867E-04 13714 0.195E-03 0.131E-05
RMM: 29 -0.117598888942E+02 -0.10577E-04 0.28819E-04 13659 0.195E-03 0.179E-05
RMM: 30 -0.117598801072E+02 0.87870E-05 0.39017E-04 13617 0.195E-03 0.130E-05
RMM: 31 -0.117598862286E+02 -0.61214E-05 0.31709E-04 13536 0.195E-03 0.175E-05
RMM: 32 -0.117598826992E+02 0.35294E-05 0.36284E-04 13450 0.195E-03 0.130E-05
RMM: 33 -0.117598846075E+02 -0.19083E-05 0.33378E-04 13359 0.195E-03 0.177E-05
RMM: 34 -0.117598850401E+02 -0.43266E-06 0.34059E-04 13319 0.195E-03 0.130E-05
RMM: 35 -0.117598829277E+02 0.21125E-05 0.35185E-04 13217 0.195E-03 0.178E-05
RMM: 36 -0.117598863690E+02 -0.34414E-05 0.32587E-04 13201 0.195E-03 0.131E-05
RMM: 37 -0.117598809053E+02 0.54638E-05 0.37039E-04 13136 0.195E-03 0.174E-05
RMM: 38 -0.117598870489E+02 -0.61437E-05 0.31959E-04 13109 0.195E-03 0.129E-05
RMM: 39 -0.117598811130E+02 0.59360E-05 0.37007E-04 13034 0.195E-03 0.177E-05
RMM: 40 -0.117598863872E+02 -0.52742E-05 0.32621E-04 13037 0.195E-03 0.128E-05
RMM: 41 -0.117598823216E+02 0.40656E-05 0.35696E-04 12992 0.195E-03 0.176E-05
RMM: 42 -0.117598853779E+02 -0.30564E-05 0.33690E-04 12950 0.195E-03 0.131E-05
RMM: 43 -0.117598836484E+02 0.17295E-05 0.34439E-04 12873 0.195E-03 0.172E-05
RMM: 44 -0.117598844391E+02 -0.79077E-06 0.34514E-04 12898 0.195E-03 0.131E-05
RMM: 45 -0.117598851504E+02 -0.71129E-06 0.33268E-04 12866 0.195E-03 0.175E-05
RMM: 46 -0.117598836059E+02 0.15446E-05 0.35288E-04 12825 0.195E-03 0.130E-05
RMM: 47 -0.117598855391E+02 -0.19333E-05 0.32626E-04 12786 0.195E-03 0.172E-05
RMM: 48 -0.117598832984E+02 0.22408E-05 0.35743E-04 12830 0.195E-03 0.131E-05
RMM: 49 -0.117598854218E+02 -0.21235E-05 0.32760E-04 12789 0.195E-03 0.168E-05
RMM: 50 -0.117598838396E+02 0.15822E-05 0.35100E-04 12758 0.195E-03 0.129E-05
RMM: 51 -0.117598852526E+02 -0.14130E-05 0.33038E-04 12722 0.195E-03 0.173E-05
RMM: 52 -0.117598834597E+02 0.17930E-05 0.35548E-04 12765 0.195E-03 0.127E-05
RMM: 53 -0.117598846835E+02 -0.12238E-05 0.33443E-04 12722 0.195E-03 0.166E-05
RMM: 54 -0.117598845729E+02 0.11059E-06 0.34351E-04 12697 0.195E-03 0.126E-05
RMM: 55 -0.117598838030E+02 0.76984E-06 0.34334E-04 12662 0.195E-03 0.163E-05
RMM: 56 -0.117598851726E+02 -0.13695E-05 0.33684E-04 12656 0.195E-03 0.124E-05
RMM: 57 -0.117598837041E+02 0.14685E-05 0.34527E-04 12686 0.195E-03 0.161E-05
RMM: 58 -0.117598849692E+02 -0.12651E-05 0.33769E-04 12614 0.194E-03 0.120E-05
RMM: 59 -0.117598839172E+02 0.10520E-05 0.34246E-04 12626 0.194E-03 0.155E-05
RMM: 60 -0.117598851321E+02 -0.12149E-05 0.33533E-04 12613 0.194E-03 0.117E-05
change of polarisation eV/A/(eV/A) component 2 : 0.016 24.553 -0.001
dielectric tensor component 2 : 0.006 9.747 -0.001
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114318844910E+02 -0.11432E+02 -0.64579E+01 16153 0.514E+00
RMM: 2 -0.129887553594E+02 -0.15569E+01 -0.81386E-01 15390 0.130E+00 0.604E+00
RMM: 3 -0.120161047548E+02 0.97265E+00 -0.18226E+00 14957 0.188E+00 0.300E+00
RMM: 4 -0.116876073874E+02 0.32850E+00 -0.82495E-01 15379 0.139E+00 0.111E+00
RMM: 5 -0.115919813654E+02 0.95626E-01 -0.47845E-02 15341 0.432E-01 0.394E-01
RMM: 6 -0.115527221764E+02 0.39259E-01 -0.13840E-02 16598 0.191E-01 0.167E-01
RMM: 7 -0.115390995967E+02 0.13623E-01 -0.37515E-03 16859 0.920E-02 0.744E-02
RMM: 8 -0.115332995474E+02 0.58000E-02 -0.13004E-03 17463 0.441E-02 0.201E-02
RMM: 9 -0.115312239333E+02 0.20756E-02 -0.17829E-04 17858 0.217E-02 0.547E-03
RMM: 10 -0.115311902900E+02 0.33643E-04 -0.24675E-04 18387 0.105E-02 0.371E-03
RMM: 11 -0.115311522820E+02 0.38008E-04 -0.58791E-05 18577 0.550E-03 0.198E-03
RMM: 12 -0.115312023185E+02 -0.50036E-04 0.62850E-05 18090 0.351E-03 0.561E-04
RMM: 13 -0.115312229095E+02 -0.20591E-04 0.55571E-05 18590 0.232E-03 0.346E-04
RMM: 14 -0.115312217652E+02 0.11443E-05 0.66820E-06 18232 0.175E-03 0.164E-04
RMM: 15 -0.115312182281E+02 0.35371E-05 0.35123E-05 17170 0.149E-03 0.704E-05
RMM: 16 -0.115312242567E+02 -0.60286E-05 0.12822E-05 15954 0.138E-03 0.585E-05
RMM: 17 -0.115312203288E+02 0.39279E-05 0.47077E-05 15381 0.134E-03 0.397E-05
RMM: 18 -0.115312224861E+02 -0.21573E-05 0.19137E-05 15132 0.133E-03 0.121E-05
RMM: 19 -0.115312225484E+02 -0.62240E-07 0.96047E-06 14778 0.132E-03 0.234E-05
change of polarisation eV/A/(eV/A) component 3 : 0.001 -0.001 24.084
dielectric tensor component 3 : 0.000 -0.001 9.580
Born effective charges drift removed