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 0.603657358628E+03 0.60366E+03 -0.54196E+04 6656 0.668E+02 DAV: 2 -0.987323951729E+02 -0.70239E+03 -0.69183E+03 9408 0.185E+02 DAV: 3 -0.139239398986E+03 -0.40507E+02 -0.40440E+02 13056 0.403E+01 DAV: 4 -0.139609252534E+03 -0.36985E+00 -0.36982E+00 9152 0.360E+00 DAV: 5 -0.139615696153E+03 -0.64436E-02 -0.64435E-02 11264 0.365E-01 0.312E+01 DAV: 6 -0.127713360729E+03 0.11902E+02 -0.32707E+01 8128 0.113E+01 0.160E+01 DAV: 7 -0.127747335757E+03 -0.33975E-01 -0.26602E+00 11328 0.327E+00 0.874E+00 DAV: 8 -0.127814279584E+03 -0.66944E-01 -0.83273E-01 8064 0.190E+00 0.152E+00 DAV: 9 -0.127761765137E+03 0.52514E-01 -0.29694E-01 9664 0.108E+00 0.485E-01 DAV: 10 -0.127762177129E+03 -0.41199E-03 -0.18525E-02 9024 0.314E-01 0.220E-01 DAV: 11 -0.127764157485E+03 -0.19804E-02 -0.29147E-03 9792 0.143E-01 0.133E-01 DAV: 12 -0.127764089556E+03 0.67929E-04 -0.66416E-04 9920 0.577E-02 0.363E-02 DAV: 13 -0.127764139058E+03 -0.49502E-04 -0.81546E-05 9728 0.195E-02 0.286E-02 DAV: 14 -0.127764137287E+03 0.17704E-05 -0.51841E-05 9792 0.156E-02 0.644E-03 DAV: 15 -0.127764137574E+03 -0.28623E-06 -0.41473E-06 9664 0.481E-03 1 F= -.12776414E+03 E0= -.12776414E+03 d E =-.928854E-24 Linear response reoptimize wavefunctions to high precision DAV: 1 -0.127764137619E+03 -0.45466E-07 -0.27464E-07 10048 0.127E-03 DAV: 2 -0.127764137620E+03 -0.45293E-09 -0.45984E-09 7488 0.162E-04 DAV: 3 -0.127764137620E+03 0.67303E-10 -0.55614E-10 8256 0.475E-05 Linear response G [H, r] |phi>, progress : Direction: 1 N E dE d eps ncg rms RMM: 1 -0.652863481733E+03 -0.65286E+03 0.37974E+03 16321 0.131E+02 RMM: 2 -0.598471286394E+03 0.54392E+02 -0.18749E+02 13778 0.286E+01 RMM: 3 -0.606274718105E+03 -0.78034E+01 -0.41270E+01 17255 0.961E+00 RMM: 4 -0.607648885796E+03 -0.13742E+01 -0.10813E+01 18107 0.406E+00 RMM: 5 -0.607934095301E+03 -0.28521E+00 -0.21131E+00 17994 0.165E+00 RMM: 6 -0.607974385974E+03 -0.40291E-01 -0.45986E-01 18105 0.705E-01 RMM: 7 -0.607961363240E+03 0.13023E-01 -0.60195E-03 18161 0.311E-01 RMM: 8 -0.607974710298E+03 -0.13347E-01 -0.84541E-02 18425 0.147E-01 RMM: 9 -0.607971677047E+03 0.30333E-02 0.97543E-04 18701 0.755E-02 RMM: 10 -0.607971511591E+03 0.16546E-03 -0.16257E-02 19112 0.418E-02 RMM: 11 -0.607971420981E+03 0.90610E-04 -0.14780E-02 19347 0.258E-02 RMM: 12 -0.607971104656E+03 0.31632E-03 -0.13791E-02 19409 0.181E-02 RMM: 13 -0.607970962754E+03 0.14190E-03 -0.89408E-03 19463 0.144E-02 RMM: 14 -0.607971009135E+03 -0.46381E-04 -0.89448E-03 19500 0.125E-02 RMM: 15 -0.607971051929E+03 -0.42794E-04 -0.10224E-02 19500 0.116E-02 RMM: 16 -0.607971173220E+03 -0.12129E-03 -0.11721E-02 19474 0.111E-02 RMM: 17 -0.607971146224E+03 0.26996E-04 -0.12439E-02 19425 0.109E-02 Linear response G [H, r] |phi>, progress : Direction: 2 N E dE d eps ncg rms RMM: 1 -0.643672379650E+03 -0.64367E+03 0.38646E+03 16177 0.129E+02 RMM: 2 -0.597990200154E+03 0.45682E+02 -0.18381E+02 13666 0.284E+01 RMM: 3 -0.605855919788E+03 -0.78657E+01 -0.41089E+01 17037 0.957E+00 RMM: 4 -0.607243916783E+03 -0.13880E+01 -0.10462E+01 17946 0.401E+00 RMM: 5 -0.607526835013E+03 -0.28292E+00 -0.17349E+00 18054 0.157E+00 RMM: 6 -0.607569183953E+03 -0.42349E-01 -0.31488E-01 18133 0.652E-01 RMM: 7 -0.607576746646E+03 -0.75627E-02 -0.64376E-02 18150 0.283E-01 RMM: 8 -0.607578613584E+03 -0.18669E-02 0.85040E-03 18386 0.134E-01 RMM: 9 -0.607578523862E+03 0.89722E-04 -0.73893E-04 18672 0.687E-02 RMM: 10 -0.607578431686E+03 0.92176E-04 0.11085E-02 18982 0.385E-02 RMM: 11 -0.607578588829E+03 -0.15714E-03 0.56716E-03 19323 0.243E-02 RMM: 12 -0.607578415451E+03 0.17338E-03 0.11003E-02 19329 0.172E-02 RMM: 13 -0.607578637210E+03 -0.22176E-03 0.59768E-03 19434 0.139E-02 RMM: 14 -0.607578431067E+03 0.20614E-03 0.91408E-03 19438 0.122E-02 RMM: 15 -0.607578630952E+03 -0.19988E-03 0.72143E-03 19435 0.114E-02 RMM: 16 -0.607578438100E+03 0.19285E-03 0.91175E-03 19391 0.110E-02 RMM: 17 -0.607578633625E+03 -0.19553E-03 0.79254E-03 19337 0.108E-02 Linear response G [H, r] |phi>, progress : Direction: 3 N E dE d eps ncg rms RMM: 1 -0.653156924840E+03 -0.65316E+03 0.38013E+03 16347 0.132E+02 RMM: 2 -0.597690568134E+03 0.55466E+02 -0.18958E+02 13831 0.286E+01 RMM: 3 -0.605466188801E+03 -0.77756E+01 -0.41174E+01 17283 0.959E+00 RMM: 4 -0.606758381056E+03 -0.12922E+01 -0.10086E+01 18131 0.404E+00 RMM: 5 -0.607055305686E+03 -0.29692E+00 -0.14177E+00 18126 0.166E+00 RMM: 6 -0.607142037568E+03 -0.86732E-01 -0.25666E-01 18190 0.707E-01 RMM: 7 -0.607149082127E+03 -0.70446E-02 0.19713E-01 18244 0.311E-01 RMM: 8 -0.607161169053E+03 -0.12087E-01 0.13584E-01 18405 0.147E-01 RMM: 9 -0.607168270420E+03 -0.71014E-02 0.77787E-02 18736 0.759E-02 RMM: 10 -0.607173696293E+03 -0.54259E-02 0.24652E-02 19063 0.423E-02 RMM: 11 -0.607172604018E+03 0.10923E-02 0.27411E-02 19380 0.264E-02 RMM: 12 -0.607173472847E+03 -0.86883E-03 0.61376E-03 19431 0.187E-02 RMM: 13 -0.607173012759E+03 0.46009E-03 0.18513E-02 19478 0.150E-02 RMM: 14 -0.607173220488E+03 -0.20773E-03 0.15764E-02 19500 0.132E-02 RMM: 15 -0.607172920102E+03 0.30039E-03 0.15009E-02 19510 0.123E-02 RMM: 16 -0.607173112892E+03 -0.19279E-03 0.12601E-02 19489 0.119E-02 RMM: 17 -0.607173025645E+03 0.87247E-04 0.15474E-02 19430 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 -0.117267533989E+02 -0.11727E+02 -0.66885E+01 16265 0.516E+00 RMM: 2 -0.133824738593E+02 -0.16557E+01 -0.75953E-01 15536 0.130E+00 RMM: 3 -0.134390659714E+02 -0.56592E-01 -0.21102E-01 18241 0.477E-01 RMM: 4 -0.134463787710E+02 -0.73128E-02 -0.32350E-02 18595 0.182E-01 RMM: 5 -0.134475212750E+02 -0.11425E-02 -0.58187E-03 18629 0.735E-02 RMM: 6 -0.134476894483E+02 -0.16817E-03 -0.11420E-03 18543 0.323E-02 RMM: 7 -0.134477201123E+02 -0.30664E-04 -0.62656E-04 18449 0.152E-02 RMM: 8 -0.134477263380E+02 -0.62257E-05 -0.42506E-05 18203 0.754E-03 RMM: 9 -0.134477281649E+02 -0.18268E-05 -0.19477E-04 18112 0.389E-03 RMM: 10 -0.134477285981E+02 -0.43321E-06 -0.33816E-06 18040 0.207E-03 change of polarisation eV/A/(eV/A) component 1 : 26.895 0.003 0.009 dielectric tensor component 1 : 10.582 0.001 0.003 Linear response to external field (no local field effect), progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.117118875965E+02 -0.11712E+02 -0.66920E+01 16195 0.512E+00 RMM: 2 -0.131352476755E+02 -0.14234E+01 -0.84047E-01 15537 0.127E+00 RMM: 3 -0.131835722242E+02 -0.48325E-01 -0.17423E-01 18049 0.442E-01 RMM: 4 -0.131902051655E+02 -0.66329E-02 -0.27566E-02 18515 0.169E-01 RMM: 5 -0.131911528611E+02 -0.94770E-03 -0.51359E-03 18592 0.691E-02 RMM: 6 -0.131913179918E+02 -0.16513E-03 -0.13339E-03 18523 0.310E-02 RMM: 7 -0.131913509347E+02 -0.32943E-04 -0.82079E-04 18437 0.147E-02 RMM: 8 -0.131913586147E+02 -0.76800E-05 0.41581E-05 18101 0.734E-03 RMM: 9 -0.131913608207E+02 -0.22059E-05 -0.24051E-04 17923 0.381E-03 RMM: 10 -0.131913614608E+02 -0.64009E-06 0.29421E-05 17653 0.203E-03 RMM: 11 -0.131913616606E+02 -0.19981E-06 -0.80832E-05 17037 0.116E-03 RMM: 12 -0.131913617228E+02 -0.62269E-07 0.15041E-05 15966 0.730E-04 RMM: 13 -0.131913617461E+02 -0.23297E-07 -0.29232E-05 14973 0.530E-04 RMM: 14 -0.131913617541E+02 -0.79762E-08 0.68275E-06 14201 0.439E-04 change of polarisation eV/A/(eV/A) component 2 : 0.003 26.383 -0.002 dielectric tensor component 2 : 0.001 10.399 -0.001 Linear response to external field (no local field effect), progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.113274716478E+02 -0.11327E+02 -0.63531E+01 16250 0.517E+00 RMM: 2 -0.129743093794E+02 -0.16468E+01 -0.75711E-01 15623 0.132E+00 RMM: 3 -0.130274696532E+02 -0.53160E-01 -0.18844E-01 18214 0.474E-01 RMM: 4 -0.130341202262E+02 -0.66506E-02 -0.29166E-02 18597 0.182E-01 RMM: 5 -0.130351838780E+02 -0.10637E-02 -0.52848E-03 18626 0.738E-02 RMM: 6 -0.130353504869E+02 -0.16661E-03 -0.87704E-04 18560 0.330E-02 RMM: 7 -0.130353795750E+02 -0.29088E-04 -0.74750E-04 18406 0.156E-02 RMM: 8 -0.130353868919E+02 -0.73168E-05 -0.27476E-05 18142 0.779E-03 RMM: 9 -0.130353887283E+02 -0.18364E-05 -0.18620E-04 18019 0.402E-03 RMM: 10 -0.130353892456E+02 -0.51732E-06 0.11082E-05 17969 0.216E-03 RMM: 11 -0.130353893817E+02 -0.13607E-06 -0.58569E-05 17438 0.124E-03 RMM: 12 -0.130353894247E+02 -0.42983E-07 0.76181E-06 16473 0.783E-04 change of polarisation eV/A/(eV/A) component 3 : 0.009 -0.002 26.071 dielectric tensor component 3 : 0.003 -0.001 10.288 Linear response to external field, progress : Direction: 1 N E dE d eps ncg rms rms(c) RMM: 1 -0.117267533989E+02 -0.11727E+02 -0.66885E+01 16265 0.516E+00 RMM: 2 -0.133824738593E+02 -0.16557E+01 -0.75953E-01 15536 0.130E+00 0.604E+00 RMM: 3 -0.124018749841E+02 0.98060E+00 -0.18446E+00 15098 0.185E+00 0.302E+00 RMM: 4 -0.120863820417E+02 0.31549E+00 -0.92137E-01 15426 0.144E+00 0.105E+00 RMM: 5 -0.119403887361E+02 0.14599E+00 -0.23741E-01 15611 0.435E-01 0.345E-01 RMM: 6 -0.119341411488E+02 0.62476E-02 -0.87476E-02 16926 0.205E-01 0.146E-01 RMM: 7 -0.119135354161E+02 0.20606E-01 -0.11783E-01 17746 0.994E-02 0.594E-02 RMM: 8 -0.119170892434E+02 -0.35538E-02 -0.96411E-02 17410 0.569E-02 0.279E-02 RMM: 9 -0.119123270117E+02 0.47622E-02 -0.11531E-01 18456 0.347E-02 0.643E-03 RMM: 10 -0.119127073750E+02 -0.38036E-03 -0.10861E-01 18720 0.242E-02 0.264E-03 RMM: 11 -0.119125476082E+02 0.15977E-03 -0.11306E-01 19024 0.194E-02 0.289E-03 RMM: 12 -0.119130968897E+02 -0.54928E-03 -0.11348E-01 19118 0.173E-02 0.544E-04 RMM: 13 -0.119131178758E+02 -0.20986E-04 -0.11368E-01 19250 0.164E-02 0.397E-04 RMM: 14 -0.119126147945E+02 0.50308E-03 -0.10864E-01 19183 0.159E-02 0.132E-04 RMM: 15 -0.119133633757E+02 -0.74858E-03 -0.11603E-01 18740 0.157E-02 0.163E-04 RMM: 16 -0.119128595106E+02 0.50387E-03 -0.11093E-01 18012 0.155E-02 0.633E-05 RMM: 17 -0.119131968648E+02 -0.33735E-03 -0.11432E-01 17302 0.155E-02 0.103E-04 RMM: 18 -0.119128023646E+02 0.39450E-03 -0.11037E-01 17007 0.155E-02 0.595E-05 RMM: 19 -0.119138273353E+02 -0.10250E-02 -0.12066E-01 16862 0.155E-02 0.948E-05 RMM: 20 -0.119129787085E+02 0.84863E-03 -0.11214E-01 16819 0.155E-02 0.593E-05 RMM: 21 -0.119130023313E+02 -0.23623E-04 -0.11242E-01 16688 0.155E-02 0.931E-05 RMM: 22 -0.119128648506E+02 0.13748E-03 -0.11103E-01 16621 0.155E-02 0.607E-05 RMM: 23 -0.119127871669E+02 0.77684E-04 -0.11027E-01 16512 0.155E-02 0.821E-05 RMM: 24 -0.119130482373E+02 -0.26107E-03 -0.11288E-01 16454 0.155E-02 0.594E-05 RMM: 25 -0.119130240641E+02 0.24173E-04 -0.11266E-01 16300 0.154E-02 0.794E-05 RMM: 26 -0.119131828347E+02 -0.15877E-03 -0.11422E-01 16306 0.155E-02 0.668E-05 RMM: 27 -0.119130312942E+02 0.15154E-03 -0.11273E-01 16256 0.155E-02 0.848E-05 RMM: 28 -0.119131584018E+02 -0.12711E-03 -0.11398E-01 16176 0.154E-02 0.651E-05 RMM: 29 -0.119131079539E+02 0.50448E-04 -0.11347E-01 16102 0.155E-02 0.747E-05 RMM: 30 -0.119129516650E+02 0.15629E-03 -0.11188E-01 16103 0.155E-02 0.695E-05 change of polarisation eV/A/(eV/A) component 1 : 25.104 0.003 0.014 dielectric tensor component 1 : 9.944 0.001 0.005 Linear response to external field, progress : Direction: 2 N E dE d eps ncg rms rms(c) RMM: 1 -0.117118875965E+02 -0.11712E+02 -0.66920E+01 16195 0.512E+00 RMM: 2 -0.131352476755E+02 -0.14234E+01 -0.84047E-01 15537 0.127E+00 0.603E+00 RMM: 3 -0.122395865666E+02 0.89566E+00 -0.17228E+00 15130 0.183E+00 0.302E+00 RMM: 4 -0.118994994874E+02 0.34009E+00 -0.85437E-01 15216 0.143E+00 0.105E+00 RMM: 5 -0.118007599221E+02 0.98740E-01 -0.52659E-02 15231 0.456E-01 0.280E-01 RMM: 6 -0.117769325629E+02 0.23827E-01 -0.15471E-02 16992 0.187E-01 0.142E-01 RMM: 7 -0.117599902878E+02 0.16942E-01 -0.29677E-03 16541 0.944E-02 0.611E-02 RMM: 8 -0.117579634262E+02 0.20269E-02 -0.10461E-03 17792 0.432E-02 0.144E-02 RMM: 9 -0.117567754415E+02 0.11880E-02 -0.30014E-04 17945 0.209E-02 0.586E-03 RMM: 10 -0.117565453318E+02 0.23011E-03 0.17893E-05 18627 0.107E-02 0.616E-03 RMM: 11 -0.117566345943E+02 -0.89263E-04 -0.51373E-05 18884 0.631E-03 0.135E-03 RMM: 12 -0.117566335522E+02 0.10421E-05 -0.19371E-04 18978 0.433E-03 0.864E-04 RMM: 13 -0.117566469984E+02 -0.13446E-04 -0.98612E-05 19099 0.339E-03 0.216E-04 RMM: 14 -0.117566492052E+02 -0.22068E-05 -0.10750E-04 18929 0.299E-03 0.202E-04 RMM: 15 -0.117566483448E+02 0.86036E-06 -0.86270E-05 18105 0.279E-03 0.503E-05 RMM: 16 -0.117566499749E+02 -0.16300E-05 -0.96547E-05 17353 0.271E-03 0.616E-05 RMM: 17 -0.117566494481E+02 0.52677E-06 -0.95410E-05 16778 0.267E-03 0.215E-05 RMM: 18 -0.117566495899E+02 -0.14185E-06 -0.90038E-05 16516 0.265E-03 0.324E-05 RMM: 19 -0.117566497599E+02 -0.17000E-06 -0.89234E-05 16321 0.264E-03 0.111E-05 RMM: 20 -0.117566496229E+02 0.13699E-06 -0.89641E-05 16255 0.264E-03 0.289E-05 RMM: 21 -0.117566494644E+02 0.15857E-06 -0.93508E-05 16167 0.264E-03 0.123E-05 RMM: 22 -0.117566497868E+02 -0.32239E-06 -0.10003E-04 16058 0.264E-03 0.300E-05 RMM: 23 -0.117566500031E+02 -0.21634E-06 -0.10491E-04 15985 0.264E-03 0.137E-05 RMM: 24 -0.117566495280E+02 0.47512E-06 -0.90686E-05 15935 0.264E-03 0.301E-05 RMM: 25 -0.117566490586E+02 0.46937E-06 -0.91691E-05 15828 0.264E-03 0.147E-05 RMM: 26 -0.117566497360E+02 -0.67733E-06 -0.93568E-05 15721 0.264E-03 0.301E-05 RMM: 27 -0.117566498329E+02 -0.96927E-07 -0.99575E-05 15665 0.263E-03 0.133E-05 RMM: 28 -0.117566501033E+02 -0.27043E-06 -0.97038E-05 15562 0.263E-03 0.291E-05 RMM: 29 -0.117566498346E+02 0.26869E-06 -0.93681E-05 15554 0.263E-03 0.121E-05 RMM: 30 -0.117566494684E+02 0.36620E-06 -0.89952E-05 15500 0.263E-03 0.296E-05 RMM: 31 -0.117566500636E+02 -0.59516E-06 -0.99803E-05 15463 0.263E-03 0.135E-05 RMM: 32 -0.117566499293E+02 0.13430E-06 -0.97893E-05 15429 0.263E-03 0.299E-05 RMM: 33 -0.117566499226E+02 0.66910E-08 -0.95060E-05 15371 0.263E-03 0.143E-05 RMM: 34 -0.117566498067E+02 0.11594E-06 -0.98874E-05 15327 0.263E-03 0.302E-05 RMM: 35 -0.117566498357E+02 -0.29085E-07 -0.91516E-05 15329 0.263E-03 0.148E-05 RMM: 36 -0.117566504142E+02 -0.57849E-06 -0.10556E-04 15280 0.263E-03 0.294E-05 RMM: 37 -0.117566496426E+02 0.77164E-06 -0.91968E-05 15249 0.263E-03 0.136E-05 RMM: 38 -0.117566499131E+02 -0.27057E-06 -0.99650E-05 15226 0.263E-03 0.285E-05 RMM: 39 -0.117566500671E+02 -0.15396E-06 -0.95992E-05 15247 0.263E-03 0.129E-05 RMM: 40 -0.117566498433E+02 0.22379E-06 -0.95143E-05 15196 0.263E-03 0.287E-05 RMM: 41 -0.117566505028E+02 -0.65951E-06 -0.10484E-04 15183 0.263E-03 0.134E-05 RMM: 42 -0.117566502179E+02 0.28495E-06 -0.10262E-04 15207 0.263E-03 0.292E-05 RMM: 43 -0.117566497910E+02 0.42684E-06 -0.95298E-05 15132 0.263E-03 0.149E-05 RMM: 44 -0.117566501303E+02 -0.33929E-06 -0.10047E-04 15122 0.263E-03 0.302E-05 RMM: 45 -0.117566504256E+02 -0.29530E-06 -0.10289E-04 15115 0.263E-03 0.179E-05 RMM: 46 -0.117566501592E+02 0.26640E-06 -0.10083E-04 15126 0.263E-03 0.317E-05 RMM: 47 -0.117566501797E+02 -0.20431E-07 -0.10047E-04 15079 0.263E-03 0.183E-05 RMM: 48 -0.117566501416E+02 0.38030E-07 -0.96316E-05 15079 0.263E-03 0.330E-05 RMM: 49 -0.117566498996E+02 0.24207E-06 -0.96145E-05 15072 0.263E-03 0.179E-05 RMM: 50 -0.117566510074E+02 -0.11079E-05 -0.10807E-04 15074 0.263E-03 0.322E-05 RMM: 51 -0.117566497761E+02 0.12313E-05 -0.95965E-05 15066 0.263E-03 0.151E-05 RMM: 52 -0.117566505432E+02 -0.76710E-06 -0.10129E-04 15028 0.263E-03 0.312E-05 RMM: 53 -0.117566501217E+02 0.42154E-06 -0.10023E-04 15081 0.263E-03 0.127E-05 RMM: 54 -0.117566498334E+02 0.28825E-06 -0.10004E-04 15032 0.263E-03 0.301E-05 RMM: 55 -0.117566504746E+02 -0.64121E-06 -0.10216E-04 15012 0.263E-03 0.127E-05 RMM: 56 -0.117566499532E+02 0.52147E-06 -0.10054E-04 15041 0.263E-03 0.301E-05 RMM: 57 -0.117566503051E+02 -0.35195E-06 -0.10137E-04 15011 0.263E-03 0.119E-05 RMM: 58 -0.117566497945E+02 0.51061E-06 -0.96669E-05 15043 0.263E-03 0.307E-05 RMM: 59 -0.117566499620E+02 -0.16745E-06 -0.10182E-04 15014 0.263E-03 0.123E-05 RMM: 60 -0.117566502061E+02 -0.24417E-06 -0.10461E-04 15012 0.263E-03 0.314E-05 change of polarisation eV/A/(eV/A) component 2 : 0.002 24.551 -0.002 dielectric tensor component 2 : 0.001 9.746 -0.001 Linear response to external field, progress : Direction: 3 N E dE d eps ncg rms rms(c) RMM: 1 -0.113274716478E+02 -0.11327E+02 -0.63531E+01 16250 0.517E+00 RMM: 2 -0.129743093794E+02 -0.16468E+01 -0.75711E-01 15623 0.132E+00 0.605E+00 RMM: 3 -0.120003019868E+02 0.97401E+00 -0.18058E+00 15127 0.189E+00 0.300E+00 RMM: 4 -0.116711022657E+02 0.32920E+00 -0.82928E-01 15542 0.139E+00 0.111E+00 RMM: 5 -0.115734575867E+02 0.97645E-01 -0.49143E-02 15544 0.449E-01 0.399E-01 RMM: 6 -0.115364638952E+02 0.36994E-01 -0.15060E-02 16758 0.202E-01 0.173E-01 RMM: 7 -0.115217978139E+02 0.14666E-01 -0.38766E-03 17168 0.973E-02 0.755E-02 RMM: 8 -0.115171901528E+02 0.46077E-02 -0.13210E-03 17816 0.473E-02 0.203E-02 RMM: 9 -0.115149507185E+02 0.22394E-02 -0.70836E-04 18471 0.247E-02 0.615E-03 RMM: 10 -0.115149320396E+02 0.18679E-04 -0.42315E-04 18908 0.144E-02 0.372E-03 RMM: 11 -0.115148849838E+02 0.47056E-04 -0.70837E-04 19154 0.101E-02 0.184E-03 RMM: 12 -0.115149560417E+02 -0.71058E-04 -0.57798E-04 18983 0.828E-03 0.319E-04 RMM: 13 -0.115149623898E+02 -0.63481E-05 -0.51691E-04 19446 0.732E-03 0.257E-04 RMM: 14 -0.115149571840E+02 0.52058E-05 -0.47678E-04 19385 0.689E-03 0.120E-04 RMM: 15 -0.115149621082E+02 -0.49242E-05 -0.53665E-04 18937 0.667E-03 0.729E-05 RMM: 16 -0.115149643255E+02 -0.22173E-05 -0.54905E-04 18150 0.657E-03 0.357E-05 RMM: 17 -0.115149652249E+02 -0.89936E-06 -0.55109E-04 17520 0.653E-03 0.289E-05 RMM: 18 -0.115149627983E+02 0.24266E-05 -0.54017E-04 17239 0.651E-03 0.281E-05 RMM: 19 -0.115149613408E+02 0.14575E-05 -0.51506E-04 17132 0.651E-03 0.216E-05 RMM: 20 -0.115149604784E+02 0.86243E-06 -0.52045E-04 17035 0.650E-03 0.252E-05 RMM: 21 -0.115149597144E+02 0.76400E-06 -0.50323E-04 16928 0.650E-03 0.201E-05 RMM: 22 -0.115149636047E+02 -0.38903E-05 -0.55722E-04 16848 0.650E-03 0.244E-05 RMM: 23 -0.115149605027E+02 0.31020E-05 -0.50461E-04 16828 0.650E-03 0.204E-05 RMM: 24 -0.115149638162E+02 -0.33135E-05 -0.56667E-04 16754 0.650E-03 0.234E-05 RMM: 25 -0.115149597405E+02 0.40758E-05 -0.50489E-04 16646 0.650E-03 0.197E-05 RMM: 26 -0.115149648419E+02 -0.51014E-05 -0.57078E-04 16573 0.650E-03 0.227E-05 RMM: 27 -0.115149616425E+02 0.31994E-05 -0.52504E-04 16502 0.650E-03 0.197E-05 RMM: 28 -0.115149596250E+02 0.20174E-05 -0.51599E-04 16468 0.650E-03 0.229E-05 RMM: 29 -0.115149646253E+02 -0.50003E-05 -0.55353E-04 16442 0.650E-03 0.197E-05 RMM: 30 -0.115149607385E+02 0.38868E-05 -0.52118E-04 16356 0.650E-03 0.227E-05 RMM: 31 -0.115149601281E+02 0.61044E-06 -0.51635E-04 16329 0.650E-03 0.183E-05 RMM: 32 -0.115149608890E+02 -0.76089E-06 -0.52576E-04 16339 0.650E-03 0.246E-05 RMM: 33 -0.115149610857E+02 -0.19677E-06 -0.51778E-04 16291 0.650E-03 0.196E-05 RMM: 34 -0.115149605256E+02 0.56009E-06 -0.52054E-04 16263 0.650E-03 0.245E-05 RMM: 35 -0.115149644152E+02 -0.38896E-05 -0.54822E-04 16252 0.650E-03 0.199E-05 RMM: 36 -0.115149621025E+02 0.23128E-05 -0.53887E-04 16201 0.650E-03 0.246E-05 RMM: 37 -0.115149609207E+02 0.11817E-05 -0.51271E-04 16158 0.650E-03 0.192E-05 RMM: 38 -0.115149613438E+02 -0.42300E-06 -0.54308E-04 16142 0.650E-03 0.230E-05 RMM: 39 -0.115149632690E+02 -0.19253E-05 -0.54294E-04 16141 0.650E-03 0.193E-05 RMM: 40 -0.115149631128E+02 0.15622E-06 -0.55125E-04 16131 0.650E-03 0.244E-05 RMM: 41 -0.115149621107E+02 0.10021E-05 -0.53019E-04 16109 0.650E-03 0.199E-05 RMM: 42 -0.115149624839E+02 -0.37322E-06 -0.53041E-04 16073 0.650E-03 0.253E-05 RMM: 43 -0.115149619633E+02 0.52065E-06 -0.52368E-04 16089 0.650E-03 0.198E-05 RMM: 44 -0.115149628970E+02 -0.93375E-06 -0.53207E-04 16071 0.650E-03 0.259E-05 RMM: 45 -0.115149628657E+02 0.31319E-07 -0.54418E-04 16057 0.650E-03 0.211E-05 RMM: 46 -0.115149657983E+02 -0.29326E-05 -0.56852E-04 16021 0.650E-03 0.268E-05 RMM: 47 -0.115149661152E+02 -0.31683E-06 -0.57116E-04 16047 0.650E-03 0.219E-05 RMM: 48 -0.115149623545E+02 0.37607E-05 -0.52905E-04 16049 0.650E-03 0.280E-05 RMM: 49 -0.115149631653E+02 -0.81087E-06 -0.53278E-04 16016 0.650E-03 0.217E-05 RMM: 50 -0.115149658291E+02 -0.26638E-05 -0.56352E-04 16007 0.650E-03 0.286E-05 RMM: 51 -0.115149634553E+02 0.23738E-05 -0.53420E-04 16009 0.650E-03 0.231E-05 RMM: 52 -0.115149639469E+02 -0.49163E-06 -0.55461E-04 15998 0.650E-03 0.288E-05 RMM: 53 -0.115149614765E+02 0.24705E-05 -0.52201E-04 16011 0.650E-03 0.221E-05 RMM: 54 -0.115149627283E+02 -0.12518E-05 -0.54293E-04 15971 0.650E-03 0.281E-05 RMM: 55 -0.115149668362E+02 -0.41079E-05 -0.57942E-04 15944 0.650E-03 0.217E-05 RMM: 56 -0.115149673458E+02 -0.50958E-06 -0.58751E-04 15964 0.650E-03 0.270E-05 RMM: 57 -0.115149644855E+02 0.28602E-05 -0.55116E-04 15978 0.651E-03 0.225E-05 RMM: 58 -0.115149673767E+02 -0.28912E-05 -0.58206E-04 15936 0.650E-03 0.290E-05 RMM: 59 -0.115149664031E+02 0.97361E-06 -0.56847E-04 15951 0.650E-03 0.242E-05 RMM: 60 -0.115149666722E+02 -0.26911E-06 -0.58043E-04 15958 0.651E-03 0.288E-05 change of polarisation eV/A/(eV/A) component 3 : 0.014 -0.002 24.053 dielectric tensor component 3 : 0.005 -0.001 9.569 Born effective charges drift removed