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 0.603053856460E+03 0.60305E+03 -0.54277E+04 4608 0.668E+02 DAV: 2 -0.992556165035E+02 -0.70231E+03 -0.69174E+03 6784 0.185E+02 DAV: 3 -0.139283156686E+03 -0.40028E+02 -0.39969E+02 9088 0.402E+01 DAV: 4 -0.139629461760E+03 -0.34631E+00 -0.34628E+00 6400 0.349E+00 DAV: 5 -0.139635313709E+03 -0.58519E-02 -0.58519E-02 7872 0.349E-01 0.311E+01 DAV: 6 -0.127726784350E+03 0.11909E+02 -0.32708E+01 5632 0.113E+01 0.160E+01 DAV: 7 -0.127761388074E+03 -0.34604E-01 -0.26640E+00 7680 0.327E+00 0.874E+00 DAV: 8 -0.127828970976E+03 -0.67583E-01 -0.83832E-01 5568 0.190E+00 0.154E+00 DAV: 9 -0.127775751252E+03 0.53220E-01 -0.29970E-01 6720 0.109E+00 0.485E-01 DAV: 10 -0.127776146489E+03 -0.39524E-03 -0.18709E-02 6272 0.316E-01 0.221E-01 DAV: 11 -0.127778127003E+03 -0.19805E-02 -0.29392E-03 6656 0.144E-01 0.133E-01 DAV: 12 -0.127778054466E+03 0.72536E-04 -0.69723E-04 6912 0.590E-02 0.350E-02 DAV: 13 -0.127778104194E+03 -0.49727E-04 -0.92137E-05 6720 0.206E-02 0.296E-02 DAV: 14 -0.127778101210E+03 0.29834E-05 -0.56674E-05 6592 0.162E-02 0.678E-03 DAV: 15 -0.127778101349E+03 -0.13871E-06 -0.51931E-06 6720 0.531E-03 1 F= -.12777810E+03 E0= -.12777810E+03 d E =-.934087E-23 Linear response reoptimize wavefunctions to high precision DAV: 1 -0.127778101425E+03 -0.75685E-07 -0.16856E-07 7104 0.975E-04 DAV: 2 -0.127778101425E+03 -0.27467E-09 -0.26161E-09 5312 0.115E-04 DAV: 3 -0.127778101425E+03 -0.18554E-09 -0.38434E-10 5696 0.371E-05 Linear response G [H, r] |phi>, progress : Direction: 1 N E dE d eps ncg rms RMM: 1 -0.648028673344E+03 -0.64803E+03 0.38365E+03 11100 0.131E+02 RMM: 2 -0.598427241956E+03 0.49601E+02 -0.18507E+02 9390 0.283E+01 RMM: 3 -0.606141453683E+03 -0.77142E+01 -0.40952E+01 11710 0.952E+00 RMM: 4 -0.607520715831E+03 -0.13793E+01 -0.10280E+01 12273 0.398E+00 RMM: 5 -0.607816551360E+03 -0.29584E+00 -0.18288E+00 12326 0.161E+00 RMM: 6 -0.607861463067E+03 -0.44912E-01 -0.36075E-01 12401 0.676E-01 RMM: 7 -0.607871775542E+03 -0.10312E-01 -0.80400E-02 12460 0.292E-01 RMM: 8 -0.607872796644E+03 -0.10211E-02 -0.27105E-02 12570 0.136E-01 RMM: 9 -0.607873344372E+03 -0.54773E-03 -0.23170E-02 12717 0.681E-02 RMM: 10 -0.607873481205E+03 -0.13683E-03 0.10315E-02 12896 0.360E-02 RMM: 11 -0.607873549849E+03 -0.68644E-04 -0.32227E-03 13057 0.206E-02 RMM: 12 -0.607873567813E+03 -0.17964E-04 0.80750E-04 13110 0.129E-02 RMM: 13 -0.607873578616E+03 -0.10803E-04 -0.22431E-03 13163 0.917E-03 RMM: 14 -0.607873586239E+03 -0.76232E-05 0.43925E-04 13131 0.731E-03 RMM: 15 -0.607873586988E+03 -0.74873E-06 -0.45899E-04 13076 0.634E-03 RMM: 16 -0.607873585450E+03 0.15373E-05 -0.42314E-04 12917 0.585E-03 RMM: 17 -0.607873591749E+03 -0.62987E-05 -0.12403E-04 12791 0.562E-03 RMM: 18 -0.607873588817E+03 0.29325E-05 -0.27494E-04 12699 0.549E-03 Linear response G [H, r] |phi>, progress : Direction: 2 N E dE d eps ncg rms RMM: 1 -0.640993999307E+03 -0.64099E+03 0.38824E+03 11020 0.128E+02 RMM: 2 -0.597627722980E+03 0.43366E+02 -0.18176E+02 9282 0.282E+01 RMM: 3 -0.605422147273E+03 -0.77944E+01 -0.41163E+01 11454 0.943E+00 RMM: 4 -0.606801787278E+03 -0.13796E+01 -0.10242E+01 12100 0.390E+00 RMM: 5 -0.607075048829E+03 -0.27326E+00 -0.16172E+00 12242 0.150E+00 RMM: 6 -0.607115735720E+03 -0.40687E-01 -0.33288E-01 12378 0.612E-01 RMM: 7 -0.607123200616E+03 -0.74649E-02 -0.90791E-02 12423 0.260E-01 RMM: 8 -0.607125324887E+03 -0.21243E-02 -0.51939E-02 12565 0.121E-01 RMM: 9 -0.607125318044E+03 0.68427E-05 -0.35870E-02 12686 0.607E-02 RMM: 10 -0.607125233700E+03 0.84344E-04 -0.24458E-02 12873 0.327E-02 RMM: 11 -0.607125422063E+03 -0.18836E-03 -0.29982E-02 13059 0.193E-02 RMM: 12 -0.607125250646E+03 0.17142E-03 -0.24388E-02 13034 0.124E-02 RMM: 13 -0.607125397800E+03 -0.14715E-03 -0.27931E-02 13143 0.908E-03 RMM: 14 -0.607125236653E+03 0.16115E-03 -0.24962E-02 13072 0.737E-03 RMM: 15 -0.607125415432E+03 -0.17878E-03 -0.27292E-02 13054 0.653E-03 RMM: 16 -0.607125224129E+03 0.19130E-03 -0.24842E-02 12947 0.610E-03 RMM: 17 -0.607125420342E+03 -0.19621E-03 -0.27175E-02 12826 0.588E-03 RMM: 18 -0.607125214158E+03 0.20618E-03 -0.24031E-02 12754 0.578E-03 Linear response G [H, r] |phi>, progress : Direction: 3 N E dE d eps ncg rms RMM: 1 -0.649118516530E+03 -0.64912E+03 0.38282E+03 11154 0.132E+02 RMM: 2 -0.598458480803E+03 0.50660E+02 -0.18571E+02 9450 0.284E+01 RMM: 3 -0.606266686478E+03 -0.78082E+01 -0.40697E+01 11661 0.944E+00 RMM: 4 -0.607585455090E+03 -0.13188E+01 -0.10149E+01 12319 0.394E+00 RMM: 5 -0.607872556556E+03 -0.28710E+00 -0.17556E+00 12367 0.159E+00 RMM: 6 -0.607918182738E+03 -0.45626E-01 -0.27921E-01 12462 0.674E-01 RMM: 7 -0.607927008425E+03 -0.88257E-02 0.14207E-02 12520 0.290E-01 RMM: 8 -0.607928712391E+03 -0.17040E-02 0.80926E-02 12623 0.136E-01 RMM: 9 -0.607928378571E+03 0.33382E-03 0.47372E-02 12783 0.694E-02 RMM: 10 -0.607930884658E+03 -0.25061E-02 0.33864E-02 12955 0.378E-02 RMM: 11 -0.607927652365E+03 0.32323E-02 0.58128E-02 13138 0.224E-02 RMM: 12 -0.607931955378E+03 -0.43030E-02 0.19619E-02 13185 0.148E-02 RMM: 13 -0.607928753975E+03 0.32014E-02 0.49598E-02 13278 0.111E-02 RMM: 14 -0.607932119618E+03 -0.33656E-02 0.17441E-02 13230 0.934E-03 RMM: 15 -0.607928070187E+03 0.40494E-02 0.56896E-02 13184 0.843E-03 RMM: 16 -0.607933018368E+03 -0.49482E-02 0.69907E-03 13020 0.798E-03 RMM: 17 -0.607928573676E+03 0.44447E-02 0.51028E-02 12934 0.776E-03 Linear response to external field (no local field effect), progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.118584992503E+02 -0.11858E+02 -0.68153E+01 11123 0.514E+00 RMM: 2 -0.134248241198E+02 -0.15663E+01 -0.76336E-01 10697 0.129E+00 RMM: 3 -0.134805762135E+02 -0.55752E-01 -0.21207E-01 12327 0.469E-01 RMM: 4 -0.134877849150E+02 -0.72087E-02 -0.30476E-02 12616 0.174E-01 RMM: 5 -0.134888593573E+02 -0.10744E-02 -0.52950E-03 12675 0.696E-02 RMM: 6 -0.134890159553E+02 -0.15660E-03 -0.70436E-04 12632 0.302E-02 RMM: 7 -0.134890440820E+02 -0.28127E-04 -0.56481E-04 12558 0.142E-02 RMM: 8 -0.134890497385E+02 -0.56565E-05 -0.25025E-05 12368 0.699E-03 RMM: 9 -0.134890514089E+02 -0.16703E-05 -0.17152E-04 12222 0.361E-03 RMM: 10 -0.134890518113E+02 -0.40240E-06 0.81095E-07 11796 0.193E-03 change of polarisation eV/A/(eV/A) component 1 : 26.978 -0.126 -1.675 dielectric tensor component 1 : 10.611 -0.045 -0.597 Linear response to external field (no local field effect), progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.118502165722E+02 -0.11850E+02 -0.68292E+01 11045 0.509E+00 RMM: 2 -0.131518338079E+02 -0.13016E+01 -0.86769E-01 10428 0.126E+00 RMM: 3 -0.131984535853E+02 -0.46620E-01 -0.16980E-01 12004 0.432E-01 RMM: 4 -0.132049534789E+02 -0.64999E-02 -0.26106E-02 12392 0.160E-01 RMM: 5 -0.132058639538E+02 -0.91047E-03 -0.47623E-03 12490 0.645E-02 RMM: 6 -0.132060205268E+02 -0.15657E-03 -0.12232E-03 12468 0.287E-02 RMM: 7 -0.132060522209E+02 -0.31694E-04 -0.81369E-04 12415 0.135E-02 RMM: 8 -0.132060595761E+02 -0.73552E-05 -0.30219E-06 12142 0.668E-03 RMM: 9 -0.132060616316E+02 -0.20555E-05 -0.24542E-04 11814 0.347E-03 RMM: 10 -0.132060622471E+02 -0.61544E-06 0.27084E-05 11366 0.186E-03 RMM: 11 -0.132060624337E+02 -0.18663E-06 -0.84335E-05 10750 0.107E-03 RMM: 12 -0.132060624984E+02 -0.64709E-07 0.13287E-05 9873 0.683E-04 RMM: 13 -0.132060625171E+02 -0.18709E-07 -0.30200E-05 9127 0.496E-04 RMM: 14 -0.132060625269E+02 -0.97930E-08 0.53459E-06 8596 0.408E-04 change of polarisation eV/A/(eV/A) component 2 : -0.126 26.412 -0.174 dielectric tensor component 2 : -0.045 10.409 -0.062 Linear response to external field (no local field effect), progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.114804545278E+02 -0.11480E+02 -0.65053E+01 11102 0.514E+00 RMM: 2 -0.129945376225E+02 -0.15141E+01 -0.78179E-01 10755 0.130E+00 RMM: 3 -0.130467223132E+02 -0.52185E-01 -0.18198E-01 12346 0.463E-01 RMM: 4 -0.130532988213E+02 -0.65765E-02 -0.27344E-02 12628 0.176E-01 RMM: 5 -0.130543028894E+02 -0.10041E-02 -0.47931E-03 12705 0.703E-02 RMM: 6 -0.130544542046E+02 -0.15132E-03 -0.95432E-04 12657 0.311E-02 RMM: 7 -0.130544818973E+02 -0.27693E-04 -0.61451E-04 12563 0.146E-02 RMM: 8 -0.130544885323E+02 -0.66350E-05 -0.42310E-05 12349 0.724E-03 RMM: 9 -0.130544902449E+02 -0.17126E-05 -0.16552E-04 12169 0.373E-03 RMM: 10 -0.130544907335E+02 -0.48856E-06 -0.21460E-06 11869 0.201E-03 change of polarisation eV/A/(eV/A) component 3 : -1.675 -0.174 26.109 dielectric tensor component 3 : -0.597 -0.062 10.301 Linear response to external field, progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.118584992503E+02 -0.11858E+02 -0.68153E+01 11123 0.514E+00 RMM: 2 -0.134248241198E+02 -0.15663E+01 -0.76336E-01 10697 0.129E+00 0.603E+00 RMM: 3 -0.125576613793E+02 0.86716E+00 -0.17072E+00 10280 0.184E+00 0.301E+00 RMM: 4 -0.122043042213E+02 0.35336E+00 -0.85869E-01 10418 0.144E+00 0.103E+00 RMM: 5 -0.120952636081E+02 0.10904E+00 -0.79777E-02 10325 0.469E-01 0.228E-01 RMM: 6 -0.120826219936E+02 0.12642E-01 -0.41181E-02 11695 0.186E-01 0.130E-01 RMM: 7 -0.120651637393E+02 0.17458E-01 -0.23519E-02 11228 0.948E-02 0.595E-02 RMM: 8 -0.120644351997E+02 0.72854E-03 -0.24106E-02 12139 0.427E-02 0.135E-02 RMM: 9 -0.120639835982E+02 0.45160E-03 -0.32662E-02 12163 0.201E-02 0.538E-03 RMM: 10 -0.120623394770E+02 0.16441E-02 -0.17119E-02 12420 0.103E-02 0.649E-03 RMM: 11 -0.120643069466E+02 -0.19675E-02 -0.36171E-02 12441 0.566E-03 0.189E-03 RMM: 12 -0.120623129279E+02 0.19940E-02 -0.16518E-02 12546 0.332E-03 0.187E-03 RMM: 13 -0.120641058057E+02 -0.17929E-02 -0.34235E-02 12383 0.223E-03 0.240E-04 RMM: 14 -0.120623182771E+02 0.17875E-02 -0.16275E-02 12008 0.167E-03 0.365E-04 RMM: 15 -0.120641836395E+02 -0.18654E-02 -0.34954E-02 10868 0.140E-03 0.143E-04 RMM: 16 -0.120619837551E+02 0.21999E-02 -0.12989E-02 9784 0.129E-03 0.648E-05 RMM: 17 -0.120637070042E+02 -0.17232E-02 -0.30204E-02 8917 0.124E-03 0.422E-05 RMM: 18 -0.120627646270E+02 0.94238E-03 -0.20795E-02 8457 0.123E-03 0.195E-05 RMM: 19 -0.120627454612E+02 0.19166E-04 -0.20564E-02 8216 0.122E-03 0.954E-06 change of polarisation eV/A/(eV/A) component 1 : 25.196 -0.122 -1.605 dielectric tensor component 1 : 9.976 -0.044 -0.572 Linear response to external field, progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.118502165722E+02 -0.11850E+02 -0.68292E+01 11045 0.509E+00 RMM: 2 -0.131518338079E+02 -0.13016E+01 -0.86769E-01 10428 0.126E+00 0.602E+00 RMM: 3 -0.122516223427E+02 0.90021E+00 -0.16981E+00 10152 0.183E+00 0.302E+00 RMM: 4 -0.119143707761E+02 0.33725E+00 -0.84833E-01 10186 0.143E+00 0.105E+00 RMM: 5 -0.118163883099E+02 0.97982E-01 -0.51606E-02 10313 0.453E-01 0.280E-01 RMM: 6 -0.117929568677E+02 0.23431E-01 -0.14573E-02 11458 0.183E-01 0.142E-01 RMM: 7 -0.117755735317E+02 0.17383E-01 -0.32835E-03 11108 0.923E-02 0.602E-02 RMM: 8 -0.117740813658E+02 0.14922E-02 -0.13255E-03 11998 0.413E-02 0.140E-02 RMM: 9 -0.117726467431E+02 0.14346E-02 -0.21637E-04 11983 0.195E-02 0.539E-03 RMM: 10 -0.117725641067E+02 0.82636E-04 -0.23574E-04 12336 0.964E-03 0.790E-03 RMM: 11 -0.117726155918E+02 -0.51485E-04 -0.48505E-05 12348 0.495E-03 0.221E-03 RMM: 12 -0.117725813130E+02 0.34279E-04 0.24195E-05 12408 0.257E-03 0.211E-03 RMM: 13 -0.117726033901E+02 -0.22077E-04 0.23345E-05 12275 0.140E-03 0.461E-04 RMM: 14 -0.117726138111E+02 -0.10421E-04 0.13935E-05 11907 0.846E-04 0.302E-04 RMM: 15 -0.117726123853E+02 0.14259E-05 0.31037E-05 10286 0.554E-04 0.226E-04 RMM: 16 -0.117726128114E+02 -0.42618E-06 0.28648E-05 9387 0.440E-04 0.969E-05 RMM: 17 -0.117726117625E+02 0.10490E-05 0.31941E-05 8768 0.390E-04 0.452E-05 RMM: 18 -0.117726109971E+02 0.76541E-06 0.33382E-05 8127 0.367E-04 0.605E-05 RMM: 19 -0.117726106508E+02 0.34625E-06 0.34600E-05 7890 0.360E-04 0.387E-05 RMM: 20 -0.117726105064E+02 0.14444E-06 0.33350E-05 7699 0.355E-04 0.495E-05 RMM: 21 -0.117726103662E+02 0.14019E-06 0.33959E-05 7526 0.353E-04 0.350E-05 RMM: 22 -0.117726103888E+02 -0.22662E-07 0.33615E-05 7461 0.352E-04 0.464E-05 RMM: 23 -0.117726101374E+02 0.25148E-06 0.33831E-05 7368 0.352E-04 0.295E-05 RMM: 24 -0.117726102157E+02 -0.78334E-07 0.33440E-05 7175 0.351E-04 0.413E-05 RMM: 25 -0.117726101078E+02 0.10792E-06 0.35635E-05 7134 0.351E-04 0.263E-05 RMM: 26 -0.117726101773E+02 -0.69507E-07 0.32032E-05 6997 0.350E-04 0.387E-05 RMM: 27 -0.117726100957E+02 0.81631E-07 0.36784E-05 6961 0.350E-04 0.247E-05 RMM: 28 -0.117726101734E+02 -0.77753E-07 0.31513E-05 6877 0.349E-04 0.384E-05 RMM: 29 -0.117726100897E+02 0.83666E-07 0.36109E-05 6790 0.348E-04 0.249E-05 RMM: 30 -0.117726101619E+02 -0.72136E-07 0.31013E-05 6696 0.348E-04 0.390E-05 RMM: 31 -0.117726100840E+02 0.77858E-07 0.35305E-05 6617 0.348E-04 0.245E-05 RMM: 32 -0.117726101574E+02 -0.73357E-07 0.30714E-05 6556 0.347E-04 0.387E-05 RMM: 33 -0.117726101142E+02 0.43196E-07 0.35136E-05 6495 0.347E-04 0.236E-05 RMM: 34 -0.117726101551E+02 -0.40884E-07 0.30528E-05 6446 0.347E-04 0.379E-05 RMM: 35 -0.117726101030E+02 0.52044E-07 0.35128E-05 6419 0.347E-04 0.229E-05 RMM: 36 -0.117726101380E+02 -0.34982E-07 0.30533E-05 6339 0.347E-04 0.374E-05 RMM: 37 -0.117726101110E+02 0.26991E-07 0.34534E-05 6333 0.347E-04 0.227E-05 RMM: 38 -0.117726101217E+02 -0.10719E-07 0.30791E-05 6304 0.347E-04 0.373E-05 RMM: 39 -0.117726101219E+02 -0.15007E-09 0.34491E-05 6262 0.346E-04 0.226E-05 RMM: 40 -0.117726101078E+02 0.14097E-07 0.31374E-05 6210 0.346E-04 0.373E-05 RMM: 41 -0.117726101280E+02 -0.20212E-07 0.35204E-05 6137 0.346E-04 0.227E-05 RMM: 42 -0.117726100995E+02 0.28503E-07 0.31823E-05 6159 0.346E-04 0.372E-05 RMM: 43 -0.117726101280E+02 -0.28470E-07 0.35129E-05 6050 0.346E-04 0.224E-05 RMM: 44 -0.117726100764E+02 0.51607E-07 0.32049E-05 6091 0.346E-04 0.362E-05 RMM: 45 -0.117726101197E+02 -0.43313E-07 0.34531E-05 6027 0.346E-04 0.204E-05 RMM: 46 -0.117726100584E+02 0.61317E-07 0.32196E-05 6003 0.346E-04 0.346E-05 RMM: 47 -0.117726101126E+02 -0.54260E-07 0.34706E-05 6002 0.346E-04 0.198E-05 RMM: 48 -0.117726099408E+02 0.17186E-06 0.33108E-05 5935 0.345E-04 0.302E-05 RMM: 49 -0.117726099757E+02 -0.34937E-07 0.35246E-05 5945 0.346E-04 0.155E-05 RMM: 50 -0.117726099498E+02 0.25872E-07 0.33128E-05 5912 0.345E-04 0.295E-05 RMM: 51 -0.117726099592E+02 -0.94069E-08 0.35432E-05 5937 0.346E-04 0.157E-05 RMM: 52 -0.117726099429E+02 0.16331E-07 0.32000E-05 5868 0.345E-04 0.297E-05 RMM: 53 -0.117726099182E+02 0.24676E-07 0.36425E-05 5868 0.345E-04 0.137E-05 RMM: 54 -0.117726098968E+02 0.21404E-07 0.31660E-05 5863 0.345E-04 0.235E-05 RMM: 55 -0.117726098538E+02 0.43032E-07 0.37359E-05 5818 0.346E-04 0.104E-05 RMM: 56 -0.117726098936E+02 -0.39853E-07 0.31060E-05 5815 0.345E-04 0.215E-05 RMM: 57 -0.117726098382E+02 0.55401E-07 0.38028E-05 5799 0.345E-04 0.988E-06 change of polarisation eV/A/(eV/A) component 2 : -0.128 24.580 -0.175 dielectric tensor component 2 : -0.046 9.757 -0.062 Linear response to external field, progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.114804545278E+02 -0.11480E+02 -0.65053E+01 11102 0.514E+00 RMM: 2 -0.129945376225E+02 -0.15141E+01 -0.78179E-01 10755 0.130E+00 0.604E+00 RMM: 3 -0.120239259698E+02 0.97061E+00 -0.18031E+00 10318 0.188E+00 0.300E+00 RMM: 4 -0.116986762386E+02 0.32525E+00 -0.81047E-01 10546 0.139E+00 0.111E+00 RMM: 5 -0.116016439411E+02 0.97032E-01 -0.47742E-02 10571 0.447E-01 0.390E-01 RMM: 6 -0.115644400110E+02 0.37204E-01 -0.12822E-02 11325 0.196E-01 0.165E-01 RMM: 7 -0.115478517036E+02 0.16588E-01 -0.22135E-03 11282 0.972E-02 0.612E-02 RMM: 8 -0.115443103704E+02 0.35413E-02 -0.42834E-04 12066 0.444E-02 0.150E-02 RMM: 9 -0.115431578481E+02 0.11525E-02 0.38780E-04 12197 0.211E-02 0.634E-03 RMM: 10 -0.115430977766E+02 0.60071E-04 0.38749E-04 12481 0.104E-02 0.795E-03 RMM: 11 -0.115432264295E+02 -0.12865E-03 0.26443E-04 12424 0.549E-03 0.116E-03 RMM: 12 -0.115432181034E+02 0.83261E-05 0.20564E-04 12493 0.295E-03 0.991E-04 RMM: 13 -0.115432181021E+02 0.12740E-08 0.22127E-04 12396 0.167E-03 0.285E-04 RMM: 14 -0.115432332282E+02 -0.15126E-04 0.23713E-04 12005 0.110E-03 0.167E-04 RMM: 15 -0.115432342963E+02 -0.10681E-05 0.22828E-04 11049 0.814E-04 0.982E-05 RMM: 16 -0.115432307245E+02 0.35718E-05 0.24553E-04 9828 0.694E-04 0.666E-05 RMM: 17 -0.115432321394E+02 -0.14149E-05 0.23366E-04 9116 0.647E-04 0.314E-05 RMM: 18 -0.115432319788E+02 0.16067E-06 0.21886E-04 8702 0.629E-04 0.290E-05 RMM: 19 -0.115432328284E+02 -0.84960E-06 0.21003E-04 8520 0.621E-04 0.141E-05 RMM: 20 -0.115432331497E+02 -0.32134E-06 0.21547E-04 8314 0.617E-04 0.173E-05 RMM: 21 -0.115432332702E+02 -0.12048E-06 0.18807E-04 8090 0.615E-04 0.772E-06 change of polarisation eV/A/(eV/A) component 3 : -1.602 -0.173 24.097 dielectric tensor component 3 : -0.571 -0.062 9.585 Born effective charges drift removed