running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 4 types and 96 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 ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- 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 0.240093900306E+04 0.24009E+04 -0.20670E+05 3136 0.184E+03 DAV: 2 -0.365663531356E+03 -0.27666E+04 -0.26767E+04 4000 0.347E+02 DAV: 3 -0.557398308648E+03 -0.19173E+03 -0.19066E+03 3840 0.952E+01 DAV: 4 -0.559921758971E+03 -0.25235E+01 -0.25145E+01 4032 0.117E+01 DAV: 5 -0.559963134269E+03 -0.41375E-01 -0.41349E-01 3808 0.147E+00 0.914E+01 DAV: 6 -0.506152244580E+03 0.53811E+02 -0.18741E+02 3808 0.301E+01 0.401E+01 DAV: 7 -0.506023487323E+03 0.12876E+00 -0.11480E+01 3808 0.733E+00 0.189E+01 DAV: 8 -0.505822016011E+03 0.20147E+00 -0.81403E-01 3840 0.244E+00 0.285E+00 DAV: 9 -0.505836043260E+03 -0.14027E-01 -0.68152E-02 3808 0.659E-01 0.987E-01 DAV: 10 -0.505848142403E+03 -0.12099E-01 -0.13279E-02 3616 0.349E-01 0.282E-01 DAV: 11 -0.505850440802E+03 -0.22984E-02 -0.30313E-03 3776 0.190E-01 0.836E-02 DAV: 12 -0.505850764361E+03 -0.32356E-03 -0.50652E-04 3616 0.656E-02 0.494E-02 DAV: 13 -0.505850873982E+03 -0.10962E-03 -0.11267E-04 3744 0.326E-02 0.309E-02 DAV: 14 -0.505850890679E+03 -0.16697E-04 -0.42598E-05 3424 0.301E-02 0.657E-03 DAV: 15 -0.505850890838E+03 -0.15937E-06 -0.23276E-05 3744 0.173E-02 1 F= -.51165356E+03 E0= -.51165356E+03 d E =-.511654E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.413E-02 g(S)= 0.102E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.423E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505851048094E+03 -0.15742E-03 -0.45984E-01 3584 0.167E+00 0.387E-01 DAV: 2 -0.505851753871E+03 -0.70578E-03 -0.10519E-02 3904 0.245E-01 0.137E-01 DAV: 3 -0.505851610518E+03 0.14335E-03 -0.40889E-04 4032 0.625E-02 0.495E-02 DAV: 4 -0.505851581804E+03 0.28714E-04 -0.10014E-04 3840 0.318E-02 0.240E-02 DAV: 5 -0.505851575293E+03 0.65113E-05 -0.19433E-05 3232 0.195E-02 2 F= -.51165561E+03 E0= -.51165561E+03 d E =-.204811E-02 trial-energy change: -0.002048 1 .order -0.002048 -0.004233 0.000137 step: 0.9687(harm= 0.9687) dis= 0.00214 next Energy= -511.655614 (dE=-0.205E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505851618698E+03 -0.36894E-04 -0.44438E-04 3584 0.522E-02 0.128E-02 DAV: 2 -0.505851618612E+03 0.86628E-07 -0.10233E-05 2528 0.878E-03 3 F= -.51165561E+03 E0= -.51165561E+03 d E =-.204871E-02 curvature: -0.48 expect dE=-0.366E-02 dE for cont linesearch -0.470E-08 trial: gam= 1.78226 g(F)= 0.734E-02 g(S)= 0.207E-03 ort = 0.641E-05 (trialstep = 0.200E+00) search vector abs. value= 0.210E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852158193E+03 -0.53950E-03 -0.92145E-02 3520 0.741E-01 0.149E-01 DAV: 2 -0.505852289621E+03 -0.13143E-03 -0.18753E-03 3840 0.103E-01 0.529E-02 DAV: 3 -0.505852261534E+03 0.28087E-04 -0.48579E-05 3904 0.212E-02 0.246E-02 DAV: 4 -0.505852254495E+03 0.70396E-05 -0.21024E-05 2848 0.153E-02 4 F= -.51165684E+03 E0= -.51165684E+03 d E =-.123048E-02 trial-energy change: -0.001230 1 .order -0.001227 -0.001513 -0.000941 step: 0.5290(harm= 0.5290) dis= 0.00276 next Energy= -511.657612 (dE=-0.200E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505851800049E+03 0.46149E-03 -0.24821E-01 3456 0.122E+00 0.245E-01 DAV: 2 -0.505852146460E+03 -0.34641E-03 -0.50241E-03 3840 0.168E-01 0.889E-02 DAV: 3 -0.505852066199E+03 0.80261E-04 -0.13120E-04 3904 0.356E-02 0.411E-02 DAV: 4 -0.505852044360E+03 0.21839E-04 -0.61094E-05 3840 0.272E-02 0.146E-02 DAV: 5 -0.505852042775E+03 0.15843E-05 -0.13761E-05 2624 0.138E-02 5 F= -.51165761E+03 E0= -.51165761E+03 d E =-.199885E-02 curvature: -0.74 expect dE=-0.262E-02 dE for cont linesearch -0.949E-07 trial: gam= 0.48353 g(F)= 0.354E-02 g(S)= 0.285E-04 ort =-0.521E-04 (trialstep = 0.266E+00) search vector abs. value= 0.843E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852303976E+03 -0.25962E-03 -0.70689E-02 3520 0.643E-01 0.100E-01 DAV: 2 -0.505852412032E+03 -0.10806E-03 -0.14401E-03 3968 0.902E-02 0.502E-02 DAV: 3 -0.505852393875E+03 0.18157E-04 -0.45454E-05 3872 0.213E-02 0.214E-02 DAV: 4 -0.505852391444E+03 0.24305E-05 -0.13267E-05 2240 0.105E-02 6 F= -.51165834E+03 E0= -.51165834E+03 d E =-.730283E-03 trial-energy change: -0.000730 1 .order -0.000719 -0.000942 -0.000496 step: 0.5616(harm= 0.5616) dis= 0.00143 next Energy= -511.658606 (dE=-0.995E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852143406E+03 0.25047E-03 -0.87203E-02 3392 0.713E-01 0.112E-01 DAV: 2 -0.505852274585E+03 -0.13118E-03 -0.17606E-03 4000 0.100E-01 0.565E-02 DAV: 3 -0.505852252200E+03 0.22386E-04 -0.59209E-05 3904 0.247E-02 0.240E-02 DAV: 4 -0.505852249262E+03 0.29376E-05 -0.16802E-05 2496 0.116E-02 7 F= -.51165862E+03 E0= -.51165862E+03 d E =-.101283E-02 curvature: -0.67 expect dE=-0.209E-02 dE for cont linesearch -0.107E-08 trial: gam= 0.86639 g(F)= 0.304E-02 g(S)= 0.845E-04 ort =-0.367E-05 (trialstep = 0.290E+00) search vector abs. value= 0.945E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852376953E+03 -0.12475E-03 -0.94518E-02 3200 0.740E-01 0.944E-02 DAV: 2 -0.505852503518E+03 -0.12656E-03 -0.16838E-03 3904 0.973E-02 0.428E-02 DAV: 3 -0.505852484525E+03 0.18993E-04 -0.30042E-05 3328 0.171E-02 0.235E-02 DAV: 4 -0.505852479613E+03 0.49121E-05 -0.29507E-05 3424 0.151E-02 8 F= -.51165944E+03 E0= -.51165944E+03 d E =-.820455E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000820 1 .order -0.000798 -0.000905 -0.000691 step: 1.1604(harm= 1.2276) dis= 0.00310 next Energy= -511.660540 (dE=-0.192E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505851116504E+03 0.13680E-02 -0.85217E-01 3136 0.222E+00 0.283E-01 DAV: 2 -0.505852267544E+03 -0.11510E-02 -0.15275E-02 3904 0.293E-01 0.130E-01 DAV: 3 -0.505852093690E+03 0.17385E-03 -0.28948E-04 3936 0.522E-02 0.716E-02 DAV: 4 -0.505852044652E+03 0.49037E-04 -0.23531E-04 3840 0.436E-02 0.173E-02 DAV: 5 -0.505852045583E+03 -0.93040E-06 -0.33316E-05 3232 0.173E-02 9 F= -.51166079E+03 E0= -.51166079E+03 d E =-.216406E-02 curvature: -1.85 expect dE=-0.651E-02 dE for cont linesearch -0.645E-04 trial: gam= 0.96257 g(F)= 0.343E-02 g(S)= 0.899E-04 ort = 0.574E-03 (trialstep = 0.328E+00) search vector abs. value= 0.134E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852388068E+03 -0.34342E-03 -0.15216E-01 3264 0.939E-01 0.111E-01 DAV: 2 -0.505852617824E+03 -0.22976E-03 -0.30098E-03 4032 0.131E-01 0.712E-02 DAV: 3 -0.505852591441E+03 0.26383E-04 -0.70653E-05 3936 0.244E-02 0.404E-02 DAV: 4 -0.505852582474E+03 0.89671E-05 -0.48350E-05 3616 0.204E-02 10 F= -.51166169E+03 E0= -.51166169E+03 d E =-.900884E-03 trial-energy change: -0.000901 1 .order -0.000874 -0.001336 -0.000412 step: 0.4739(harm= 0.4739) dis= 0.00202 next Energy= -511.661754 (dE=-0.966E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852502331E+03 0.89110E-04 -0.30431E-02 3456 0.419E-01 0.524E-02 DAV: 2 -0.505852547292E+03 -0.44960E-04 -0.60430E-04 4032 0.591E-02 0.332E-02 DAV: 3 -0.505852542672E+03 0.46195E-05 -0.14272E-05 2368 0.114E-02 11 F= -.51166181E+03 E0= -.51166181E+03 d E =-.102380E-02 curvature: -0.78 expect dE=-0.191E-02 dE for cont linesearch -0.566E-05 trial: gam= 0.83648 g(F)= 0.229E-02 g(S)= 0.168E-03 ort = 0.312E-03 (trialstep = 0.357E+00) search vector abs. value= 0.123E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505853259169E+03 -0.71188E-03 -0.14517E-01 3136 0.916E-01 0.116E-01 DAV: 2 -0.505853425180E+03 -0.16601E-03 -0.26253E-03 3872 0.124E-01 0.767E-02 DAV: 3 -0.505853398010E+03 0.27169E-04 -0.67773E-05 3904 0.228E-02 0.429E-02 DAV: 4 -0.505853388744E+03 0.92660E-05 -0.48908E-05 3616 0.195E-02 12 F= -.51166263E+03 E0= -.51166263E+03 d E =-.816767E-03 trial-energy change: -0.000817 1 .order -0.000793 -0.000970 -0.000616 step: 0.9793(harm= 0.9793) dis= 0.00374 next Energy= -511.663142 (dE=-0.133E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505853762099E+03 -0.36409E-03 -0.44498E-01 3136 0.160E+00 0.201E-01 DAV: 2 -0.505854299822E+03 -0.53772E-03 -0.82666E-03 3872 0.219E-01 0.133E-01 DAV: 3 -0.505854216482E+03 0.83340E-04 -0.20280E-04 3936 0.396E-02 0.745E-02 DAV: 4 -0.505854188043E+03 0.28439E-04 -0.15874E-04 3840 0.346E-02 0.180E-02 DAV: 5 -0.505854186612E+03 0.14308E-05 -0.18820E-05 2560 0.141E-02 13 F= -.51166338E+03 E0= -.51166338E+03 d E =-.156785E-02 curvature: -2.22 expect dE=-0.591E-02 dE for cont linesearch -0.328E-04 trial: gam= 0.79213 g(F)= 0.253E-02 g(S)= 0.125E-03 ort = 0.427E-03 (trialstep = 0.481E+00) search vector abs. value= 0.111E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505855923431E+03 -0.17354E-02 -0.23093E-01 3136 0.116E+00 0.227E-01 DAV: 2 -0.505856159920E+03 -0.23649E-03 -0.49028E-03 4032 0.169E-01 0.134E-01 DAV: 3 -0.505856099971E+03 0.59949E-04 -0.21922E-04 3904 0.397E-02 0.598E-02 DAV: 4 -0.505856091251E+03 0.87199E-05 -0.55476E-05 3776 0.206E-02 14 F= -.51166431E+03 E0= -.51166431E+03 d E =-.935389E-03 trial-energy change: -0.000935 1 .order -0.000900 -0.001442 -0.000357 step: 0.6400(harm= 0.6400) dis= 0.00230 next Energy= -511.664338 (dE=-0.959E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505856469771E+03 -0.36980E-03 -0.25104E-02 3328 0.383E-01 0.759E-02 DAV: 2 -0.505856496741E+03 -0.26970E-04 -0.53884E-04 4000 0.561E-02 0.434E-02 DAV: 3 -0.505856490674E+03 0.60665E-05 -0.20807E-05 2560 0.128E-02 15 F= -.51166440E+03 E0= -.51166440E+03 d E =-.101673E-02 curvature: -1.18 expect dE=-0.239E-02 dE for cont linesearch -0.203E-05 trial: gam= 0.89313 g(F)= 0.196E-02 g(S)= 0.527E-04 ort = 0.138E-03 (trialstep = 0.512E+00) search vector abs. value= 0.111E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505859294864E+03 -0.27981E-02 -0.18937E-01 3136 0.105E+00 0.209E-01 DAV: 2 -0.505859398579E+03 -0.10371E-03 -0.39156E-03 3968 0.150E-01 0.113E-01 DAV: 3 -0.505859354704E+03 0.43875E-04 -0.18308E-04 3808 0.342E-02 0.505E-02 DAV: 4 -0.505859348581E+03 0.61232E-05 -0.37769E-05 3648 0.178E-02 16 F= -.51166511E+03 E0= -.51166511E+03 d E =-.717305E-03 trial-energy change: -0.000717 1 .order -0.000695 -0.001096 -0.000295 step: 0.7004(harm= 0.7004) dis= 0.00278 next Energy= -511.665145 (dE=-0.749E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505860194566E+03 -0.83986E-03 -0.25717E-02 3264 0.387E-01 0.758E-02 DAV: 2 -0.505860210599E+03 -0.16033E-04 -0.53898E-04 4000 0.556E-02 0.401E-02 DAV: 3 -0.505860205166E+03 0.54332E-05 -0.21557E-05 2752 0.125E-02 17 F= -.51166518E+03 E0= -.51166518E+03 d E =-.788136E-03 curvature: -1.82 expect dE=-0.502E-02 dE for cont linesearch -0.954E-06 trial: gam= 1.27957 g(F)= 0.262E-02 g(S)= 0.144E-03 ort = 0.764E-04 (trialstep = 0.289E+00) search vector abs. value= 0.211E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505861700000E+03 -0.14894E-02 -0.13882E-01 3200 0.892E-01 0.116E-01 DAV: 2 -0.505861858222E+03 -0.15822E-03 -0.27136E-03 3808 0.124E-01 0.720E-02 DAV: 3 -0.505861831602E+03 0.26620E-04 -0.58079E-05 3968 0.216E-02 0.392E-02 DAV: 4 -0.505861823235E+03 0.83668E-05 -0.39095E-05 3584 0.179E-02 18 F= -.51166591E+03 E0= -.51166591E+03 d E =-.723917E-03 trial-energy change: -0.000724 1 .order -0.000692 -0.000827 -0.000557 step: 0.8849(harm= 0.8849) dis= 0.00438 next Energy= -511.666451 (dE=-0.127E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863901703E+03 -0.20701E-02 -0.59412E-01 3136 0.185E+00 0.242E-01 DAV: 2 -0.505864596969E+03 -0.69527E-03 -0.11740E-02 3840 0.258E-01 0.152E-01 DAV: 3 -0.505864483440E+03 0.11353E-03 -0.24138E-04 3968 0.444E-02 0.827E-02 DAV: 4 -0.505864449135E+03 0.34305E-04 -0.16896E-04 3840 0.369E-02 0.196E-02 DAV: 5 -0.505864449379E+03 -0.24375E-06 -0.26875E-05 3136 0.146E-02 19 F= -.51166669E+03 E0= -.51166669E+03 d E =-.150855E-02 curvature: -3.27 expect dE=-0.817E-02 dE for cont linesearch -0.311E-04 trial: gam= 0.75925 g(F)= 0.225E-02 g(S)= 0.248E-03 ort = 0.449E-03 (trialstep = 0.408E+00) search vector abs. value= 0.154E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863791394E+03 0.65774E-03 -0.26732E-01 3136 0.123E+00 0.169E-01 DAV: 2 -0.505864265160E+03 -0.47377E-03 -0.55282E-03 3936 0.175E-01 0.972E-02 DAV: 3 -0.505864219771E+03 0.45389E-04 -0.94787E-05 3904 0.296E-02 0.491E-02 DAV: 4 -0.505864209257E+03 0.10514E-04 -0.55805E-05 3840 0.208E-02 0.100E-02 DAV: 5 -0.505864209401E+03 -0.14420E-06 -0.79498E-06 2240 0.831E-03 20 F= -.51166745E+03 E0= -.51166745E+03 d E =-.759165E-03 trial-energy change: -0.000759 1 .order -0.000747 -0.001159 -0.000336 step: 0.5743(harm= 0.5743) dis= 0.00228 next Energy= -511.667509 (dE=-0.816E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863805701E+03 0.40356E-03 -0.44554E-02 3200 0.504E-01 0.684E-02 DAV: 2 -0.505863886410E+03 -0.80709E-04 -0.92809E-04 3936 0.715E-02 0.387E-02 DAV: 3 -0.505863878619E+03 0.77917E-05 -0.13806E-05 2592 0.119E-02 21 F= -.51166753E+03 E0= -.51166753E+03 d E =-.836411E-03 curvature: -1.55 expect dE=-0.350E-02 dE for cont linesearch -0.663E-06 trial: gam= 1.08806 g(F)= 0.218E-02 g(S)= 0.701E-04 ort = 0.810E-04 (trialstep = 0.329E+00) search vector abs. value= 0.206E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863710055E+03 0.17636E-03 -0.22799E-01 3136 0.113E+00 0.121E-01 DAV: 2 -0.505864067378E+03 -0.35732E-03 -0.41765E-03 3840 0.149E-01 0.605E-02 DAV: 3 -0.505864032309E+03 0.35069E-04 -0.52833E-05 3936 0.232E-02 0.320E-02 DAV: 4 -0.505864024737E+03 0.75718E-05 -0.50432E-05 3872 0.203E-02 22 F= -.51166820E+03 E0= -.51166820E+03 d E =-.667593E-03 trial-energy change: -0.000668 1 .order -0.000631 -0.000769 -0.000492 step: 0.9126(harm= 0.9126) dis= 0.00463 next Energy= -511.668597 (dE=-0.107E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505862796940E+03 0.12354E-02 -0.72435E-01 3136 0.201E+00 0.216E-01 DAV: 2 -0.505863958503E+03 -0.11616E-02 -0.13528E-02 3840 0.268E-01 0.108E-01 DAV: 3 -0.505863845413E+03 0.11309E-03 -0.16819E-04 3936 0.422E-02 0.572E-02 DAV: 4 -0.505863820257E+03 0.25156E-04 -0.16391E-04 3872 0.371E-02 0.126E-02 DAV: 5 -0.505863821156E+03 -0.89964E-06 -0.24558E-05 2752 0.140E-02 23 F= -.51166892E+03 E0= -.51166892E+03 d E =-.139541E-02 curvature: -4.02 expect dE=-0.137E-01 dE for cont linesearch -0.989E-04 ZBRENT: increasing intervall opt : 2.0800 next Energy= -511.668840 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505857558711E+03 0.62615E-02 -0.28919E+00 3136 0.402E+00 0.428E-01 DAV: 2 -0.505862202870E+03 -0.46442E-02 -0.54012E-02 3840 0.536E-01 0.215E-01 DAV: 3 -0.505861748339E+03 0.45453E-03 -0.65890E-04 3936 0.836E-02 0.114E-01 DAV: 4 -0.505861644816E+03 0.10352E-03 -0.65125E-04 3904 0.737E-02 0.248E-02 DAV: 5 -0.505861648948E+03 -0.41323E-05 -0.10211E-04 3712 0.280E-02 0.165E-02 DAV: 6 -0.505861648596E+03 0.35245E-06 -0.14593E-05 2496 0.946E-03 24 F= -.51166864E+03 E0= -.51166864E+03 d E =-.110782E-02 curvature: 3.44 expect dE= 0.475E-01 dE for cont linesearch 0.270E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.3315 next Energy= -511.669074 (dE=-0.154E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505861657493E+03 -0.85447E-05 -0.11872E+00 3136 0.258E+00 0.272E-01 DAV: 2 -0.505863545693E+03 -0.18882E-02 -0.22091E-02 3840 0.343E-01 0.138E-01 DAV: 3 -0.505863355509E+03 0.19018E-03 -0.27915E-04 3936 0.532E-02 0.734E-02 DAV: 4 -0.505863312505E+03 0.43004E-04 -0.26917E-04 3872 0.465E-02 0.158E-02 DAV: 5 -0.505863314129E+03 -0.16237E-05 -0.39829E-05 3552 0.175E-02 25 F= -.51166909E+03 E0= -.51166909E+03 d E =-.156194E-02 curvature: -1.90 expect dE=-0.114E-01 dE for cont linesearch -0.157E-06 trial: gam= 2.29062 g(F)= 0.590E-02 g(S)= 0.933E-04 ort = 0.413E-04 (trialstep = 0.954E-01) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863538866E+03 -0.22636E-03 -0.10765E-01 3136 0.775E-01 0.807E-02 DAV: 2 -0.505863700850E+03 -0.16198E-03 -0.19705E-03 3808 0.102E-01 0.463E-02 DAV: 3 -0.505863682124E+03 0.18726E-04 -0.25727E-05 3392 0.153E-02 0.251E-02 DAV: 4 -0.505863677704E+03 0.44198E-05 -0.29516E-05 3456 0.152E-02 26 F= -.51166961E+03 E0= -.51166961E+03 d E =-.523109E-03 trial-energy change: -0.000523 1 .order -0.000499 -0.000581 -0.000417 step: 0.3372(harm= 0.3372) dis= 0.00396 next Energy= -511.670118 (dE=-0.103E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863101539E+03 0.58058E-03 -0.69236E-01 3136 0.196E+00 0.208E-01 DAV: 2 -0.505864193679E+03 -0.10921E-02 -0.12935E-02 3808 0.262E-01 0.117E-01 DAV: 3 -0.505864087175E+03 0.10650E-03 -0.16038E-04 3904 0.385E-02 0.636E-02 DAV: 4 -0.505864063925E+03 0.23250E-04 -0.17660E-04 3872 0.372E-02 0.128E-02 DAV: 5 -0.505864064290E+03 -0.36585E-06 -0.27107E-05 3008 0.147E-02 27 F= -.51167041E+03 E0= -.51167041E+03 d E =-.131902E-02 curvature: -3.17 expect dE=-0.501E-02 dE for cont linesearch -0.705E-04 ZBRENT: increasing intervall opt : 0.8207 next Energy= -511.669842 (dE=-0.751E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505858700769E+03 0.53632E-02 -0.27648E+00 3136 0.393E+00 0.414E-01 DAV: 2 -0.505863080174E+03 -0.43794E-02 -0.51726E-02 3808 0.523E-01 0.232E-01 DAV: 3 -0.505862652186E+03 0.42799E-03 -0.62757E-04 3904 0.766E-02 0.127E-01 DAV: 4 -0.505862556482E+03 0.95704E-04 -0.70832E-04 3872 0.745E-02 0.255E-02 DAV: 5 -0.505862557720E+03 -0.12379E-05 -0.11175E-04 3712 0.294E-02 0.190E-02 DAV: 6 -0.505862557213E+03 0.50737E-06 -0.24125E-05 3072 0.131E-02 28 F= -.51166974E+03 E0= -.51166974E+03 d E =-.653206E-03 curvature: 25.51 expect dE= 0.244E+00 dE for cont linesearch 0.426E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4665 next Energy= -511.670513 (dE=-0.142E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505861939539E+03 0.61818E-03 -0.14815E+00 3136 0.287E+00 0.302E-01 DAV: 2 -0.505864251814E+03 -0.23123E-02 -0.27414E-02 3808 0.381E-01 0.170E-01 DAV: 3 -0.505864013535E+03 0.23828E-03 -0.34415E-04 4000 0.565E-02 0.924E-02 DAV: 4 -0.505863957430E+03 0.56105E-04 -0.38053E-04 3840 0.546E-02 0.186E-02 DAV: 5 -0.505863957527E+03 -0.97083E-07 -0.59338E-05 3584 0.214E-02 29 F= -.51167053E+03 E0= -.51167053E+03 d E =-.143493E-02 curvature: -0.62 expect dE=-0.128E-02 dE for cont linesearch -0.169E-06 trial: gam= 0.33077 g(F)= 0.176E-02 g(S)= 0.316E-03 ort = 0.177E-03 (trialstep = 0.170E+00) search vector abs. value= 0.147E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505863308071E+03 0.64936E-03 -0.50751E-02 3136 0.530E-01 0.625E-02 DAV: 2 -0.505863359095E+03 -0.51024E-04 -0.93690E-04 3840 0.724E-02 0.354E-02 DAV: 3 -0.505863348082E+03 0.11013E-04 -0.29252E-05 3616 0.141E-02 0.191E-02 DAV: 4 -0.505863345248E+03 0.28342E-05 -0.10157E-05 2272 0.946E-03 30 F= -.51167084E+03 E0= -.51167084E+03 d E =-.311829E-03 trial-energy change: -0.000312 1 .order -0.000313 -0.000362 -0.000264 step: 0.6294(harm= 0.6294) dis= 0.00242 next Energy= -511.671197 (dE=-0.671E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505860946453E+03 0.24016E-02 -0.37367E-01 3136 0.144E+00 0.171E-01 DAV: 2 -0.505861375128E+03 -0.42867E-03 -0.71628E-03 3840 0.199E-01 0.928E-02 DAV: 3 -0.505861308965E+03 0.66163E-04 -0.19144E-04 3872 0.363E-02 0.513E-02 DAV: 4 -0.505861293125E+03 0.15841E-04 -0.78156E-05 3840 0.247E-02 0.134E-02 DAV: 5 -0.505861293666E+03 -0.54141E-06 -0.99525E-06 2240 0.113E-02 31 F= -.51167129E+03 E0= -.51167129E+03 d E =-.767148E-03 curvature: -2.17 expect dE=-0.384E-02 dE for cont linesearch -0.154E-04 trial: gam= 0.68897 g(F)= 0.175E-02 g(S)= 0.227E-04 ort = 0.323E-03 (trialstep = 0.262E+00) search vector abs. value= 0.919E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505860353560E+03 0.93956E-03 -0.79906E-02 3136 0.672E-01 0.106E-01 DAV: 2 -0.505860429289E+03 -0.75728E-04 -0.16143E-03 3872 0.947E-02 0.397E-02 DAV: 3 -0.505860414243E+03 0.15046E-04 -0.53616E-05 3808 0.190E-02 0.207E-02 DAV: 4 -0.505860411372E+03 0.28704E-05 -0.11414E-05 2240 0.987E-03 32 F= -.51167172E+03 E0= -.51167172E+03 d E =-.421730E-03 trial-energy change: -0.000422 1 .order -0.000413 -0.000521 -0.000306 step: 0.6324(harm= 0.6324) dis= 0.00198 next Energy= -511.671923 (dE=-0.630E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505858691666E+03 0.17226E-02 -0.16019E-01 3136 0.951E-01 0.150E-01 DAV: 2 -0.505858832738E+03 -0.14107E-03 -0.32040E-03 3872 0.134E-01 0.565E-02 DAV: 3 -0.505858802994E+03 0.29744E-04 -0.11265E-04 3808 0.273E-02 0.292E-02 DAV: 4 -0.505858797097E+03 0.58964E-05 -0.24549E-05 3104 0.141E-02 33 F= -.51167195E+03 E0= -.51167195E+03 d E =-.657856E-03 curvature: -1.46 expect dE=-0.193E-02 dE for cont linesearch -0.330E-09 trial: gam= 0.94652 g(F)= 0.132E-02 g(S)= 0.346E-05 ort = 0.144E-05 (trialstep = 0.323E+00) search vector abs. value= 0.956E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505857505846E+03 0.12971E-02 -0.14054E-01 3136 0.884E-01 0.127E-01 DAV: 2 -0.505857625942E+03 -0.12010E-03 -0.27555E-03 3840 0.122E-01 0.535E-02 DAV: 3 -0.505857597263E+03 0.28679E-04 -0.71265E-05 3968 0.228E-02 0.257E-02 DAV: 4 -0.505857591967E+03 0.52956E-05 -0.24780E-05 3328 0.142E-02 34 F= -.51167230E+03 E0= -.51167230E+03 d E =-.349605E-03 trial-energy change: -0.000350 1 .order -0.000323 -0.000428 -0.000218 step: 0.6581(harm= 0.6581) dis= 0.00198 next Energy= -511.672387 (dE=-0.436E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505856035602E+03 0.15617E-02 -0.15178E-01 3136 0.919E-01 0.132E-01 DAV: 2 -0.505856165241E+03 -0.12964E-03 -0.29798E-03 3840 0.127E-01 0.558E-02 DAV: 3 -0.505856134226E+03 0.31015E-04 -0.77010E-05 3968 0.236E-02 0.268E-02 DAV: 4 -0.505856128331E+03 0.58951E-05 -0.26394E-05 3360 0.148E-02 35 F= -.51167245E+03 E0= -.51167245E+03 d E =-.502220E-03 curvature: -2.38 expect dE=-0.342E-02 dE for cont linesearch -0.295E-06 trial: gam= 0.92350 g(F)= 0.136E-02 g(S)= 0.803E-04 ort = 0.345E-04 (trialstep = 0.386E+00) search vector abs. value= 0.966E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505854166744E+03 0.19675E-02 -0.20388E-01 3136 0.106E+00 0.132E-01 DAV: 2 -0.505854323993E+03 -0.15725E-03 -0.39346E-03 3808 0.144E-01 0.620E-02 DAV: 3 -0.505854284060E+03 0.39933E-04 -0.10974E-04 3968 0.279E-02 0.280E-02 DAV: 4 -0.505854276903E+03 0.71568E-05 -0.25508E-05 3200 0.148E-02 36 F= -.51167292E+03 E0= -.51167292E+03 d E =-.469906E-03 trial-energy change: -0.000470 1 .order -0.000442 -0.000567 -0.000316 step: 0.8701(harm= 0.8701) dis= 0.00263 next Energy= -511.673093 (dE=-0.639E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505851415598E+03 0.28685E-02 -0.32000E-01 3136 0.132E+00 0.167E-01 DAV: 2 -0.505851657369E+03 -0.24177E-03 -0.61532E-03 3808 0.180E-01 0.774E-02 DAV: 3 -0.505851594354E+03 0.63016E-04 -0.17454E-04 3968 0.353E-02 0.347E-02 DAV: 4 -0.505851582939E+03 0.11415E-04 -0.41580E-05 3872 0.187E-02 0.134E-02 DAV: 5 -0.505851583265E+03 -0.32649E-06 -0.78590E-06 2240 0.947E-03 37 F= -.51167314E+03 E0= -.51167314E+03 d E =-.689883E-03 curvature: -2.86 expect dE=-0.424E-02 dE for cont linesearch -0.337E-08 trial: gam= 1.15191 g(F)= 0.142E-02 g(S)= 0.587E-04 ort =-0.338E-05 (trialstep = 0.326E+00) search vector abs. value= 0.143E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505849424545E+03 0.21584E-02 -0.21920E-01 3136 0.109E+00 0.140E-01 DAV: 2 -0.505849578855E+03 -0.15431E-03 -0.41030E-03 3808 0.146E-01 0.575E-02 DAV: 3 -0.505849540694E+03 0.38162E-04 -0.13473E-04 3840 0.292E-02 0.287E-02 DAV: 4 -0.505849534535E+03 0.61594E-05 -0.22951E-05 3104 0.136E-02 38 F= -.51167353E+03 E0= -.51167353E+03 d E =-.388500E-03 trial-energy change: -0.000388 1 .order -0.000370 -0.000483 -0.000257 step: 0.6976(harm= 0.6976) dis= 0.00274 next Energy= -511.673659 (dE=-0.516E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505846800830E+03 0.27399E-02 -0.28267E-01 3136 0.124E+00 0.160E-01 DAV: 2 -0.505846990209E+03 -0.18938E-03 -0.52363E-03 3808 0.166E-01 0.655E-02 DAV: 3 -0.505846942149E+03 0.48060E-04 -0.17741E-04 3840 0.334E-02 0.326E-02 DAV: 4 -0.505846934624E+03 0.75256E-05 -0.30584E-05 3616 0.154E-02 39 F= -.51167371E+03 E0= -.51167371E+03 d E =-.564762E-03 curvature: -3.37 expect dE=-0.305E-02 dE for cont linesearch -0.193E-08 trial: gam= 0.51014 g(F)= 0.885E-03 g(S)= 0.202E-04 ort = 0.286E-05 (trialstep = 0.401E+00) search vector abs. value= 0.463E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505845731364E+03 0.12108E-02 -0.11671E-01 3136 0.809E-01 0.104E-01 DAV: 2 -0.505845846061E+03 -0.11470E-03 -0.22911E-03 3904 0.112E-01 0.443E-02 DAV: 3 -0.505845823045E+03 0.23016E-04 -0.72263E-05 3968 0.230E-02 0.218E-02 DAV: 4 -0.505845819049E+03 0.39963E-05 -0.16139E-05 2432 0.119E-02 40 F= -.51167390E+03 E0= -.51167390E+03 d E =-.196359E-03 trial-energy change: -0.000196 1 .order -0.000177 -0.000363 0.000010 step: 0.3903(harm= 0.3903) dis= 0.00080 next Energy= -511.673885 (dE=-0.177E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505845854736E+03 -0.31691E-04 -0.87915E-05 3360 0.231E-02 0.349E-03 DAV: 2 -0.505845855028E+03 -0.29241E-06 -0.27884E-06 2240 0.412E-03 41 F= -.51167391E+03 E0= -.51167391E+03 d E =-.198689E-03 curvature: -1.00 expect dE=-0.443E-03 dE for cont linesearch -0.233E-06 trial: gam= 0.52295 g(F)= 0.430E-03 g(S)= 0.152E-04 ort = 0.329E-04 (trialstep = 0.399E+00) search vector abs. value= 0.174E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505845621905E+03 0.23283E-03 -0.38413E-02 3136 0.462E-01 0.450E-02 DAV: 2 -0.505845679592E+03 -0.57687E-04 -0.71834E-04 3808 0.609E-02 0.215E-02 DAV: 3 -0.505845674377E+03 0.52144E-05 -0.88477E-06 2464 0.936E-03 42 F= -.51167407E+03 E0= -.51167407E+03 d E =-.164866E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000165 1 .order -0.000164 -0.000184 -0.000144 step: 1.5941(harm= 1.8155) dis= 0.00192 next Energy= -511.674326 (dE=-0.419E-03) reached required accuracy - stopping structural energy minimisation