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 0.260330755970E+04 0.26033E+04 -0.21029E+05 3136 0.184E+03 DAV: 2 -0.330726499035E+03 -0.29340E+04 -0.28506E+04 3968 0.366E+02 DAV: 3 -0.526084001765E+03 -0.19536E+03 -0.19447E+03 3808 0.985E+01 DAV: 4 -0.528321247784E+03 -0.22372E+01 -0.22304E+01 4000 0.114E+01 DAV: 5 -0.528353893098E+03 -0.32645E-01 -0.32632E-01 3776 0.133E+00 0.103E+02 DAV: 6 -0.444614981399E+03 0.83739E+02 -0.25299E+02 3616 0.354E+01 0.439E+01 DAV: 7 -0.441984890413E+03 0.26301E+01 -0.17259E+01 3648 0.895E+00 0.234E+01 DAV: 8 -0.441576276637E+03 0.40861E+00 -0.13591E+00 4000 0.331E+00 0.207E+00 DAV: 9 -0.441591644973E+03 -0.15368E-01 -0.16602E-01 3616 0.104E+00 0.926E-01 DAV: 10 -0.441609776525E+03 -0.18132E-01 -0.21789E-02 3584 0.391E-01 0.363E-01 DAV: 11 -0.441614858914E+03 -0.50824E-02 -0.67409E-03 3776 0.266E-01 0.102E-01 DAV: 12 -0.441615360645E+03 -0.50173E-03 -0.96281E-04 3648 0.899E-02 0.876E-02 DAV: 13 -0.441615434239E+03 -0.73594E-04 -0.24799E-04 3200 0.551E-02 1 F= -.44750832E+03 E0= -.44750832E+03 d E =-.447508E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.127E+04 g(S)= 0.880E+02 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.136E+04 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 0.200221744014E+03 0.64184E+03 -0.50893E+04 4480 0.381E+02 0.996E+01 DAV: 2 -0.334813646311E+03 -0.53504E+03 -0.57868E+03 4224 0.141E+02 0.102E+02 DAV: 3 -0.169171976201E+03 0.16564E+03 -0.35485E+02 4160 0.428E+01 0.544E+01 DAV: 4 -0.153949242582E+03 0.15223E+02 -0.64186E+01 3808 0.199E+01 0.575E+01 DAV: 5 -0.148790555419E+03 0.51587E+01 -0.35511E+01 4032 0.156E+01 0.574E+01 DAV: 6 -0.150281234758E+03 -0.14907E+01 -0.22229E+01 4032 0.143E+01 0.300E+01 DAV: 7 -0.143924894621E+03 0.63563E+01 -0.22427E+01 4064 0.133E+01 0.293E+01 DAV: 8 -0.140873562775E+03 0.30513E+01 -0.71702E+00 4064 0.668E+00 0.209E+01 DAV: 9 -0.139300657089E+03 0.15729E+01 -0.23605E+00 4032 0.380E+00 0.128E+01 DAV: 10 -0.139079682809E+03 0.22097E+00 -0.67687E-01 3680 0.157E+00 0.112E+01 DAV: 11 -0.139429884184E+03 -0.35020E+00 -0.98960E-01 3648 0.160E+00 0.145E+01 DAV: 12 -0.139159533783E+03 0.27035E+00 -0.30855E+00 4000 0.369E+00 0.881E+00 DAV: 13 -0.138973612746E+03 0.18592E+00 -0.37051E-01 3584 0.125E+00 0.541E+00 DAV: 14 -0.138873046248E+03 0.10057E+00 -0.23651E-01 3584 0.695E-01 0.277E+00 DAV: 15 -0.138899670554E+03 -0.26624E-01 -0.99582E-02 4000 0.487E-01 0.326E+00 DAV: 16 -0.138909439570E+03 -0.97690E-02 -0.16082E-02 3584 0.322E-01 0.322E+00 DAV: 17 -0.138889962790E+03 0.19477E-01 -0.24690E-02 3712 0.222E-01 0.131E+00 DAV: 18 -0.138886730955E+03 0.32318E-02 -0.12531E-02 3488 0.255E-01 0.747E-01 DAV: 19 -0.138884541472E+03 0.21895E-02 -0.26794E-03 3584 0.124E-01 0.592E-01 DAV: 20 -0.138882482805E+03 0.20587E-02 -0.16779E-03 3936 0.777E-02 0.348E-01 DAV: 21 -0.138881701458E+03 0.78135E-03 -0.69721E-04 3584 0.615E-02 0.219E-01 DAV: 22 -0.138881416685E+03 0.28477E-03 -0.31598E-04 3136 0.341E-02 0.116E-01 DAV: 23 -0.138881396099E+03 0.20586E-04 -0.84226E-05 2240 0.197E-02 2 F= -.14225259E+03 E0= -.14220976E+03 d E =0.305256E+03 trial-energy change: 305.255726 1 .order -427.572446-1358.585139 503.440247 step: 0.7296(harm= 0.7296) dis= 0.86943 next Energy= -943.138936 (dE=-0.496E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.226055850446E+03 -0.87174E+02 -0.99536E+03 3136 0.215E+02 0.686E+01 DAV: 2 -0.324841455277E+03 -0.98786E+02 -0.97365E+02 3840 0.646E+01 0.533E+01 DAV: 3 -0.257616238900E+03 0.67225E+02 -0.89821E+01 3680 0.325E+01 0.384E+01 DAV: 4 -0.252155934980E+03 0.54603E+01 -0.30737E+01 3360 0.152E+01 0.223E+01 DAV: 5 -0.255655381021E+03 -0.34994E+01 -0.11617E+01 3840 0.911E+00 0.265E+01 DAV: 6 -0.249567730597E+03 0.60877E+01 -0.76206E+00 3840 0.642E+00 0.148E+01 DAV: 7 -0.251169013285E+03 -0.16013E+01 -0.79202E+00 3936 0.670E+00 0.258E+01 DAV: 8 -0.248286650364E+03 0.28824E+01 -0.30320E+00 4032 0.415E+00 0.137E+01 DAV: 9 -0.248742284124E+03 -0.45563E+00 -0.39594E+00 4192 0.378E+00 0.190E+01 DAV: 10 -0.247526889583E+03 0.12154E+01 -0.93525E-01 3776 0.190E+00 0.616E+00 DAV: 11 -0.248066636676E+03 -0.53975E+00 -0.99581E-01 4032 0.130E+00 0.141E+01 DAV: 12 -0.247445649627E+03 0.62099E+00 -0.43308E-01 3936 0.887E-01 0.354E+00 DAV: 13 -0.247436378866E+03 0.92708E-02 -0.14766E-01 3424 0.530E-01 0.284E+00 DAV: 14 -0.247438183245E+03 -0.18044E-02 -0.13738E-01 3520 0.342E-01 0.228E+00 DAV: 15 -0.247435898721E+03 0.22845E-02 -0.47337E-03 3200 0.217E-01 0.241E+00 DAV: 16 -0.247424079585E+03 0.11819E-01 -0.83785E-03 3840 0.141E-01 0.119E+00 DAV: 17 -0.247425031931E+03 -0.95235E-03 -0.63504E-03 3456 0.155E-01 0.110E+00 DAV: 18 -0.247422326655E+03 0.27053E-02 -0.54886E-03 3328 0.867E-02 0.410E-01 DAV: 19 -0.247422672295E+03 -0.34564E-03 -0.23649E-04 2464 0.495E-02 0.299E-01 DAV: 20 -0.247422651120E+03 0.21175E-04 -0.94527E-04 2368 0.381E-02 3 F= -.25131540E+03 E0= -.25126013E+03 d E =0.196193E+03 curvature: -0.36 expect dE=-0.362E+03 dE for cont linesearch -0.343E+02 ZBRENT: interpolating opt : 0.5777 next Energy= -278.449591 (dE= 0.169E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.301024286803E+03 -0.53602E+02 -0.32460E+03 3136 0.122E+02 0.451E+01 DAV: 2 -0.326889025839E+03 -0.25865E+02 -0.22127E+02 3168 0.314E+01 0.483E+01 DAV: 3 -0.304726756600E+03 0.22162E+02 -0.19398E+01 4064 0.162E+01 0.161E+01 DAV: 4 -0.317145057282E+03 -0.12418E+02 -0.41025E+01 3456 0.145E+01 0.331E+01 DAV: 5 -0.302970650798E+03 0.14174E+02 -0.57861E+00 3776 0.891E+00 0.265E+01 DAV: 6 -0.303398403438E+03 -0.42775E+00 -0.25372E+00 3424 0.368E+00 0.152E+01 DAV: 7 -0.302249361947E+03 0.11490E+01 -0.12168E+00 3840 0.224E+00 0.640E+00 DAV: 8 -0.302134809355E+03 0.11455E+00 -0.75328E-01 3936 0.146E+00 0.963E+00 DAV: 9 -0.302136463653E+03 -0.16543E-02 -0.59519E-01 3808 0.120E+00 0.388E+00 DAV: 10 -0.302174339616E+03 -0.37876E-01 -0.84892E-01 3552 0.106E+00 0.765E+00 DAV: 11 -0.302039813645E+03 0.13453E+00 -0.33191E-01 3744 0.553E-01 0.270E+00 DAV: 12 -0.302039147532E+03 0.66611E-03 -0.11633E-02 3200 0.264E-01 0.185E+00 DAV: 13 -0.302041021231E+03 -0.18737E-02 -0.30780E-03 4032 0.132E-01 0.157E+00 DAV: 14 -0.302036301015E+03 0.47202E-02 -0.47172E-02 3872 0.192E-01 0.134E+00 DAV: 15 -0.302034077770E+03 0.22232E-02 -0.28881E-03 3136 0.985E-02 0.601E-01 DAV: 16 -0.302033801331E+03 0.27644E-03 -0.34042E-03 3648 0.654E-02 0.417E-01 DAV: 17 -0.302033700534E+03 0.10080E-03 -0.18059E-04 1696 0.367E-02 0.315E-01 DAV: 18 -0.302033612461E+03 0.88073E-04 -0.12227E-04 1568 0.167E-02 4 F= -.30619421E+03 E0= -.30615059E+03 d E =0.141314E+03 curvature: -0.29 expect dE=-0.117E+03 dE for cont linesearch -0.308E+02 ZBRENT: bisectioning opt : 0.2889 next Energy= -422.716164 (dE= 0.248E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.375830005286E+03 -0.73796E+02 -0.11179E+04 3136 0.224E+02 0.473E+01 DAV: 2 -0.439405887866E+03 -0.63576E+02 -0.89898E+02 3168 0.617E+01 0.355E+01 DAV: 3 -0.426110701679E+03 0.13295E+02 -0.32833E+01 3712 0.178E+01 0.203E+01 DAV: 4 -0.424345366081E+03 0.17653E+01 -0.16959E+01 3392 0.917E+00 0.799E+00 DAV: 5 -0.424205730499E+03 0.13964E+00 -0.80513E-01 3840 0.345E+00 0.214E+00 DAV: 6 -0.424190992425E+03 0.14738E-01 -0.24296E-01 3808 0.134E+00 0.127E+00 DAV: 7 -0.424182238285E+03 0.87541E-02 -0.34573E-02 3808 0.562E-01 0.659E-01 DAV: 8 -0.424180964664E+03 0.12736E-02 -0.12339E-02 3584 0.279E-01 0.273E-01 DAV: 9 -0.424180479197E+03 0.48547E-03 -0.31125E-03 3584 0.143E-01 0.153E-01 DAV: 10 -0.424180512306E+03 -0.33108E-04 -0.23663E-04 3392 0.447E-02 5 F= -.42903951E+03 E0= -.42903951E+03 d E =0.184688E+02 curvature: -1.09 expect dE=-0.232E+03 dE for cont linesearch -0.166E+03 ZBRENT: bisectioning opt : 0.1444 next Energy= -497.355439 (dE=-0.498E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.476343236021E+03 -0.52163E+02 -0.32031E+03 3136 0.127E+02 0.188E+01 DAV: 2 -0.484498917008E+03 -0.81557E+01 -0.11850E+02 3776 0.236E+01 0.947E+00 DAV: 3 -0.483635368167E+03 0.86355E+00 -0.24740E+00 3872 0.391E+00 0.536E+00 DAV: 4 -0.483230554646E+03 0.40481E+00 -0.15821E+00 3712 0.313E+00 0.133E+00 DAV: 5 -0.483214777490E+03 0.15777E-01 -0.23488E-01 4032 0.140E+00 0.562E-01 DAV: 6 -0.483216319040E+03 -0.15416E-02 -0.29537E-02 4032 0.435E-01 0.498E-01 DAV: 7 -0.483215785542E+03 0.53350E-03 -0.24920E-03 4032 0.153E-01 0.279E-01 DAV: 8 -0.483215864615E+03 -0.79073E-04 -0.20386E-03 4032 0.143E-01 0.636E-02 DAV: 9 -0.483215805870E+03 0.58745E-04 -0.48873E-04 3360 0.585E-02 6 F= -.48853207E+03 E0= -.48853207E+03 d E =-.410238E+02 curvature: -0.45 expect dE=-0.465E+02 dE for cont linesearch -0.373E+02 ZBRENT: bisectioning opt : 0.0722 next Energy= -510.630040 (dE=-0.631E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498658429011E+03 -0.15443E+02 -0.86741E+02 3136 0.681E+01 0.905E+00 DAV: 2 -0.500536946259E+03 -0.18785E+01 -0.25023E+01 3968 0.111E+01 0.498E+00 DAV: 3 -0.500239740887E+03 0.29721E+00 -0.51732E-01 3968 0.186E+00 0.257E+00 DAV: 4 -0.500151876514E+03 0.87864E-01 -0.30095E-01 3808 0.146E+00 0.566E-01 DAV: 5 -0.500153397806E+03 -0.15213E-02 -0.50943E-02 4032 0.554E-01 0.330E-01 DAV: 6 -0.500152944893E+03 0.45291E-03 -0.37037E-03 3712 0.149E-01 0.258E-01 DAV: 7 -0.500152676320E+03 0.26857E-03 -0.84612E-04 4032 0.878E-02 0.112E-01 DAV: 8 -0.500152683259E+03 -0.69391E-05 -0.46957E-04 3936 0.843E-02 7 F= -.50573997E+03 E0= -.50573997E+03 d E =-.582317E+02 curvature: -0.27 expect dE=-0.619E+01 dE for cont linesearch -0.245E+01 ZBRENT: interpolating opt : 0.0422 next Energy= -507.695247 (dE=-0.602E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.500832749103E+03 -0.68007E+00 -0.15558E+02 3584 0.293E+01 0.397E+00 DAV: 2 -0.501146596309E+03 -0.31385E+00 -0.43779E+00 4032 0.452E+00 0.228E+00 DAV: 3 -0.501078250397E+03 0.68346E-01 -0.10442E-01 3936 0.857E-01 0.111E+00 DAV: 4 -0.501061764231E+03 0.16486E-01 -0.56831E-02 3808 0.617E-01 0.278E-01 DAV: 5 -0.501062118600E+03 -0.35437E-03 -0.92453E-03 4032 0.227E-01 0.144E-01 DAV: 6 -0.501061959585E+03 0.15902E-03 -0.49757E-04 3424 0.544E-02 0.106E-01 DAV: 7 -0.501061898335E+03 0.61250E-04 -0.22201E-04 3360 0.446E-02 8 F= -.50676150E+03 E0= -.50676150E+03 d E =-.592532E+02 curvature: -0.21 expect dE=-0.383E+01 dE for cont linesearch -0.438E+00 ZBRENT: interpolating opt : 0.0519 next Energy= -507.016256 (dE=-0.595E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501293440859E+03 -0.23148E+00 -0.16196E+01 3584 0.932E+00 0.146E+00 DAV: 2 -0.501324208231E+03 -0.30767E-01 -0.44717E-01 4000 0.144E+00 0.693E-01 DAV: 3 -0.501317164210E+03 0.70440E-02 -0.10771E-02 3936 0.277E-01 0.328E-01 DAV: 4 -0.501315675262E+03 0.14889E-02 -0.60210E-03 3840 0.201E-01 0.765E-02 DAV: 5 -0.501315727580E+03 -0.52318E-04 -0.90741E-04 4032 0.692E-02 9 F= -.50697943E+03 E0= -.50697943E+03 d E =-.594711E+02 curvature: -0.12 expect dE=-0.186E+01 dE for cont linesearch -0.381E-02 ZBRENT: interpolating opt : 0.0508 next Energy= -506.982828 (dE=-0.595E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501315114458E+03 0.56080E-03 -0.18979E-01 3584 0.101E+00 0.165E-01 DAV: 2 -0.501315457646E+03 -0.34319E-03 -0.50132E-03 4032 0.154E-01 0.797E-02 DAV: 3 -0.501315364978E+03 0.92668E-04 -0.14001E-04 2464 0.329E-02 10 F= -.50698299E+03 E0= -.50698299E+03 d E =-.594747E+02 curvature: -0.11 expect dE=-0.167E+01 dE for cont linesearch -0.136E-04 trial: gam= 0.01144 g(F)= 0.143E+02 g(S)= 0.791E+00 ort =-0.409E+00 (trialstep = 0.810E+00) search vector abs. value= 0.153E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497152845670E+03 0.41626E+01 -0.13458E+03 3136 0.840E+01 0.147E+01 DAV: 2 -0.499179848512E+03 -0.20270E+01 -0.41319E+01 4032 0.140E+01 0.863E+00 DAV: 3 -0.498583980741E+03 0.59587E+00 -0.44381E+00 3776 0.499E+00 0.330E+00 DAV: 4 -0.498494689825E+03 0.89291E-01 -0.39267E-01 3872 0.167E+00 0.146E+00 DAV: 5 -0.498486820017E+03 0.78698E-02 -0.96531E-02 3840 0.755E-01 0.349E-01 DAV: 6 -0.498486460949E+03 0.35907E-03 -0.10643E-02 3808 0.267E-01 0.232E-01 DAV: 7 -0.498486689136E+03 -0.22819E-03 -0.44077E-03 3840 0.165E-01 0.128E-01 DAV: 8 -0.498486498428E+03 0.19071E-03 -0.94718E-04 4320 0.104E-01 0.537E-02 DAV: 9 -0.498486524888E+03 -0.26460E-04 -0.32588E-04 3584 0.466E-02 11 F= -.50394644E+03 E0= -.50394644E+03 d E =0.303656E+01 trial-energy change: 3.036556 1 .order 3.384422 -12.256681 19.025526 step: 0.3305(harm= 0.3174) dis= 0.05704 next Energy= -509.506506 (dE=-0.252E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.503711838798E+03 -0.52253E+01 -0.47697E+02 3456 0.505E+01 0.105E+01 DAV: 2 -0.504108715191E+03 -0.39688E+00 -0.17791E+01 4032 0.951E+00 0.451E+00 DAV: 3 -0.503932352865E+03 0.17636E+00 -0.67071E-01 3840 0.203E+00 0.232E+00 DAV: 4 -0.503887391368E+03 0.44961E-01 -0.26203E-01 3872 0.127E+00 0.547E-01 DAV: 5 -0.503886836304E+03 0.55506E-03 -0.34244E-02 3904 0.499E-01 0.236E-01 DAV: 6 -0.503886731081E+03 0.10522E-03 -0.59177E-03 3904 0.185E-01 0.155E-01 DAV: 7 -0.503886647604E+03 0.83477E-04 -0.59620E-04 3872 0.749E-02 12 F= -.50946980E+03 E0= -.50946980E+03 d E =-.248680E+01 curvature: -0.16 expect dE=-0.794E+00 dE for cont linesearch -0.649E-03 trial: gam= 0.33465 g(F)= 0.487E+01 g(S)= 0.791E-01 ort =-0.249E+00 (trialstep = 0.714E+00) search vector abs. value= 0.650E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505325684677E+03 -0.14390E+01 -0.48818E+02 3136 0.512E+01 0.714E+00 DAV: 2 -0.505467763206E+03 -0.14208E+00 -0.83562E+00 4032 0.680E+00 0.302E+00 DAV: 3 -0.505354870576E+03 0.11289E+00 -0.33358E-01 3840 0.135E+00 0.151E+00 DAV: 4 -0.505332541786E+03 0.22329E-01 -0.85362E-02 3808 0.803E-01 0.486E-01 DAV: 5 -0.505333108018E+03 -0.56623E-03 -0.15868E-02 3936 0.318E-01 0.203E-01 DAV: 6 -0.505332735080E+03 0.37294E-03 -0.17421E-03 3840 0.117E-01 0.110E-01 DAV: 7 -0.505332671219E+03 0.63861E-04 -0.57958E-04 3840 0.639E-02 13 F= -.51084484E+03 E0= -.51084484E+03 d E =-.137504E+01 trial-energy change: -1.375040 1 .order -1.404593 -3.474862 0.665675 step: 0.5952(harm= 0.5994) dis= 0.04290 next Energy= -510.900463 (dE=-0.143E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505376206903E+03 -0.43472E-01 -0.13549E+01 3264 0.852E+00 0.131E+00 DAV: 2 -0.505379576904E+03 -0.33700E-02 -0.28640E-01 4032 0.121E+00 0.479E-01 DAV: 3 -0.505376648162E+03 0.29287E-02 -0.58737E-03 3840 0.213E-01 0.267E-01 DAV: 4 -0.505375928822E+03 0.71934E-03 -0.52996E-03 3808 0.192E-01 0.628E-02 DAV: 5 -0.505375955701E+03 -0.26878E-04 -0.71348E-04 3776 0.669E-02 14 F= -.51090089E+03 E0= -.51090089E+03 d E =-.143110E+01 curvature: -0.40 expect dE=-0.712E+00 dE for cont linesearch -0.538E-05 trial: gam= 0.34320 g(F)= 0.177E+01 g(S)= 0.118E-01 ort =-0.935E-02 (trialstep = 0.690E+00) search vector abs. value= 0.254E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505071498990E+03 0.30443E+00 -0.11519E+02 3200 0.266E+01 0.752E+00 DAV: 2 -0.505321208640E+03 -0.24971E+00 -0.33284E+00 4032 0.421E+00 0.282E+00 DAV: 3 -0.505264393305E+03 0.56815E-01 -0.15474E-01 3872 0.124E+00 0.908E-01 DAV: 4 -0.505256733933E+03 0.76594E-02 -0.36639E-02 3968 0.579E-01 0.386E-01 DAV: 5 -0.505255549287E+03 0.11846E-02 -0.73227E-03 3968 0.264E-01 0.215E-01 DAV: 6 -0.505254728958E+03 0.82033E-03 -0.11513E-03 3840 0.157E-01 0.814E-02 DAV: 7 -0.505254289198E+03 0.43976E-03 -0.40717E-04 3808 0.118E-01 0.360E-02 DAV: 8 -0.505254157476E+03 0.13172E-03 -0.55806E-04 3808 0.923E-02 0.352E-02 DAV: 9 -0.505254060230E+03 0.97246E-04 -0.80448E-05 2688 0.650E-02 15 F= -.51075270E+03 E0= -.51075270E+03 d E =0.148190E+00 trial-energy change: 0.148190 1 .order 0.090879 -1.228080 1.409838 step: 0.2993(harm= 0.3214) dis= 0.02139 next Energy= -511.162429 (dE=-0.262E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505586655598E+03 -0.33250E+00 -0.36820E+01 3136 0.151E+01 0.336E+00 DAV: 2 -0.505670681741E+03 -0.84026E-01 -0.11203E+00 4000 0.242E+00 0.191E+00 DAV: 3 -0.505653492999E+03 0.17189E-01 -0.39020E-02 4000 0.614E-01 0.100E+00 DAV: 4 -0.505649259884E+03 0.42331E-02 -0.14170E-02 3840 0.390E-01 0.244E-01 DAV: 5 -0.505649174768E+03 0.85116E-04 -0.34861E-03 4032 0.178E-01 0.114E-01 DAV: 6 -0.505648973932E+03 0.20084E-03 -0.59589E-04 3872 0.779E-02 0.465E-02 DAV: 7 -0.505648872996E+03 0.10094E-03 -0.97897E-05 2688 0.490E-02 0.200E-02 DAV: 8 -0.505648827973E+03 0.45023E-04 -0.80143E-05 2688 0.418E-02 16 F= -.51116188E+03 E0= -.51116188E+03 d E =-.260986E+00 curvature: -0.23 expect dE=-0.617E-01 dE for cont linesearch -0.190E-05 trial: gam= 0.15819 g(F)= 0.213E+00 g(S)= 0.562E-01 ort =-0.459E-02 (trialstep = 0.612E+00) search vector abs. value= 0.332E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505717865846E+03 -0.68993E-01 -0.13258E+01 3136 0.894E+00 0.354E+00 DAV: 2 -0.505692847691E+03 0.25018E-01 -0.37600E-01 4032 0.148E+00 0.158E+00 DAV: 3 -0.505687847705E+03 0.50000E-02 -0.46977E-02 3776 0.491E-01 0.547E-01 DAV: 4 -0.505686588973E+03 0.12587E-02 -0.85097E-03 3968 0.246E-01 0.143E-01 DAV: 5 -0.505686620470E+03 -0.31497E-04 -0.62256E-04 3904 0.635E-02 17 F= -.51122822E+03 E0= -.51122822E+03 d E =-.663379E-01 trial-energy change: -0.066338 1 .order -0.065989 -0.164571 0.032592 step: 0.5110(harm= 0.5110) dis= 0.00839 next Energy= -511.230561 (dE=-0.687E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505694890371E+03 -0.83014E-02 -0.36036E-01 3424 0.148E+00 0.580E-01 DAV: 2 -0.505694146413E+03 0.74396E-03 -0.10214E-02 4032 0.246E-01 0.268E-01 DAV: 3 -0.505694009385E+03 0.13703E-03 -0.14118E-03 3680 0.851E-02 0.932E-02 DAV: 4 -0.505693971849E+03 0.37536E-04 -0.25307E-04 3392 0.422E-02 18 F= -.51123081E+03 E0= -.51123081E+03 d E =-.689365E-01 curvature: -0.32 expect dE=-0.711E-01 dE for cont linesearch -0.384E-06 trial: gam= 0.82502 g(F)= 0.187E+00 g(S)= 0.382E-01 ort = 0.636E-03 (trialstep = 0.434E+00) search vector abs. value= 0.452E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505793634565E+03 -0.99625E-01 -0.74454E+00 3136 0.661E+00 0.208E+00 DAV: 2 -0.505740220504E+03 0.53414E-01 -0.23565E-01 3872 0.116E+00 0.685E-01 DAV: 3 -0.505736069148E+03 0.41514E-02 -0.34728E-02 3808 0.407E-01 0.287E-01 DAV: 4 -0.505735354614E+03 0.71453E-03 -0.30606E-03 3936 0.143E-01 0.157E-01 DAV: 5 -0.505735233297E+03 0.12132E-03 -0.40408E-04 4032 0.617E-02 0.373E-02 DAV: 6 -0.505735226190E+03 0.71070E-05 -0.96360E-05 2272 0.314E-02 19 F= -.51130982E+03 E0= -.51130982E+03 d E =-.790014E-01 trial-energy change: -0.079001 1 .order -0.079185 -0.098153 -0.060218 step: 1.1227(harm= 1.1227) dis= 0.02054 next Energy= -511.357796 (dE=-0.127E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505867621738E+03 -0.13239E+00 -0.18798E+01 3136 0.105E+01 0.333E+00 DAV: 2 -0.505731326071E+03 0.13630E+00 -0.60542E-01 3808 0.186E+00 0.110E+00 DAV: 3 -0.505720755960E+03 0.10570E-01 -0.87448E-02 3808 0.651E-01 0.456E-01 DAV: 4 -0.505718908276E+03 0.18477E-02 -0.81413E-03 3936 0.235E-01 0.246E-01 DAV: 5 -0.505718594162E+03 0.31411E-03 -0.10357E-03 4000 0.101E-01 0.609E-02 DAV: 6 -0.505718567959E+03 0.26203E-04 -0.25088E-04 3136 0.517E-02 20 F= -.51135366E+03 E0= -.51135366E+03 d E =-.122842E+00 curvature: -1.12 expect dE=-0.566E+00 dE for cont linesearch -0.133E-03 trial: gam= 2.28736 g(F)= 0.497E+00 g(S)= 0.701E-02 ort =-0.733E-02 (trialstep = 0.911E-01) search vector abs. value= 0.284E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505757279369E+03 -0.38685E-01 -0.21759E+00 3136 0.358E+00 0.984E-01 DAV: 2 -0.505744055947E+03 0.13223E-01 -0.71908E-02 4000 0.631E-01 0.418E-01 DAV: 3 -0.505742637907E+03 0.14180E-02 -0.61272E-03 3840 0.183E-01 0.139E-01 DAV: 4 -0.505742485937E+03 0.15197E-03 -0.76411E-04 4032 0.756E-02 0.710E-02 DAV: 5 -0.505742468444E+03 0.17493E-04 -0.12150E-04 2496 0.302E-02 21 F= -.51139454E+03 E0= -.51139454E+03 d E =-.408788E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.040879 1 .order -0.041146 -0.044438 -0.037854 step: 0.3645(harm= 0.6151) dis= 0.01647 next Energy= -511.503617 (dE=-0.150E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505908310078E+03 -0.16582E+00 -0.19592E+01 3136 0.108E+01 0.291E+00 DAV: 2 -0.505791309669E+03 0.11700E+00 -0.65450E-01 4000 0.190E+00 0.123E+00 DAV: 3 -0.505778946705E+03 0.12363E-01 -0.53470E-02 3808 0.540E-01 0.419E-01 DAV: 4 -0.505777513889E+03 0.14328E-02 -0.67934E-03 4032 0.227E-01 0.212E-01 DAV: 5 -0.505777339287E+03 0.17460E-03 -0.11908E-03 3872 0.881E-02 0.153E-01 DAV: 6 -0.505777349983E+03 -0.10697E-04 -0.24349E-04 2944 0.385E-02 22 F= -.51148062E+03 E0= -.51148062E+03 d E =-.126965E+00 curvature: -1.38 expect dE=-0.275E+00 dE for cont linesearch -0.258E-01 ZBRENT: increasing intervall opt : 0.9114 next Energy= -511.505449 (dE=-0.152E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506202435652E+03 -0.42510E+00 -0.78391E+01 3136 0.216E+01 0.583E+00 DAV: 2 -0.505733919364E+03 0.46852E+00 -0.27133E+00 3904 0.385E+00 0.240E+00 DAV: 3 -0.505685265372E+03 0.48654E-01 -0.20990E-01 3840 0.108E+00 0.847E-01 DAV: 4 -0.505679250730E+03 0.60146E-02 -0.27649E-02 3968 0.469E-01 0.431E-01 DAV: 5 -0.505678587045E+03 0.66368E-03 -0.49338E-03 3840 0.180E-01 0.328E-01 DAV: 6 -0.505678621808E+03 -0.34762E-04 -0.10200E-03 3808 0.815E-02 0.163E-01 DAV: 7 -0.505678542200E+03 0.79607E-04 -0.63450E-04 3808 0.588E-02 23 F= -.51148533E+03 E0= -.51148533E+03 d E =-.131674E+00 curvature: -1.33 expect dE=-0.531E+00 dE for cont linesearch -0.178E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6607 next Energy= -511.509773 (dE=-0.156E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505861438828E+03 -0.18282E+00 -0.16502E+01 3136 0.985E+00 0.265E+00 DAV: 2 -0.505764313315E+03 0.97126E-01 -0.51832E-01 3872 0.171E+00 0.109E+00 DAV: 3 -0.505753151374E+03 0.11162E-01 -0.49428E-02 3808 0.523E-01 0.337E-01 DAV: 4 -0.505752131770E+03 0.10196E-02 -0.56593E-03 4000 0.206E-01 0.183E-01 DAV: 5 -0.505751942983E+03 0.18879E-03 -0.10110E-03 3808 0.783E-02 0.125E-01 DAV: 6 -0.505751912930E+03 0.30053E-04 -0.18711E-04 2688 0.333E-02 24 F= -.51151109E+03 E0= -.51151109E+03 d E =-.157433E+00 curvature: -1.82 expect dE=-0.395E+00 dE for cont linesearch -0.155E-03 trial: gam= 0.29232 g(F)= 0.203E+00 g(S)= 0.138E-01 ort =-0.155E-01 (trialstep = 0.205E+00) search vector abs. value= 0.450E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505775486346E+03 -0.23543E-01 -0.23150E+00 3200 0.374E+00 0.933E-01 DAV: 2 -0.505775740534E+03 -0.25419E-03 -0.66010E-02 4000 0.611E-01 0.412E-01 DAV: 3 -0.505774618580E+03 0.11220E-02 -0.34050E-03 3840 0.160E-01 0.145E-01 DAV: 4 -0.505774523698E+03 0.94882E-04 -0.75140E-04 3936 0.764E-02 25 F= -.51153995E+03 E0= -.51153995E+03 d E =-.288565E-01 trial-energy change: -0.028857 1 .order -0.028624 -0.043514 -0.013735 step: 0.2996(harm= 0.2996) dis= 0.00628 next Energy= -511.542881 (dE=-0.318E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505775166794E+03 -0.54821E-03 -0.49150E-01 3328 0.172E+00 0.443E-01 DAV: 2 -0.505775259793E+03 -0.92999E-04 -0.13862E-02 4000 0.280E-01 0.192E-01 DAV: 3 -0.505775022116E+03 0.23768E-03 -0.72827E-04 3872 0.756E-02 0.655E-02 DAV: 4 -0.505774999877E+03 0.22239E-04 -0.14067E-04 2656 0.373E-02 26 F= -.51154330E+03 E0= -.51154330E+03 d E =-.322132E-01 curvature: -0.32 expect dE=-0.225E-01 dE for cont linesearch -0.512E-05 trial: gam= 0.30322 g(F)= 0.696E-01 g(S)= 0.124E-02 ort = 0.269E-02 (trialstep = 0.224E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505787944336E+03 -0.12922E-01 -0.65533E-01 3264 0.198E+00 0.297E-01 DAV: 2 -0.505788580988E+03 -0.63665E-03 -0.11905E-02 3872 0.272E-01 0.109E-01 DAV: 3 -0.505788450343E+03 0.13064E-03 -0.52403E-04 3968 0.598E-02 0.596E-02 DAV: 4 -0.505788418527E+03 0.31816E-04 -0.14809E-04 2336 0.358E-02 27 F= -.51155791E+03 E0= -.51155791E+03 d E =-.146105E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.014611 1 .order -0.014524 -0.016043 -0.013005 step: 0.8959(harm= 1.1826) dis= 0.00944 next Energy= -511.585659 (dE=-0.424E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505806593452E+03 -0.18143E-01 -0.58949E+00 3136 0.594E+00 0.899E-01 DAV: 2 -0.505811987009E+03 -0.53936E-02 -0.10663E-01 3840 0.816E-01 0.326E-01 DAV: 3 -0.505810807167E+03 0.11798E-02 -0.47323E-03 3968 0.181E-01 0.176E-01 DAV: 4 -0.505810500627E+03 0.30654E-03 -0.14707E-03 3840 0.112E-01 0.652E-02 DAV: 5 -0.505810465394E+03 0.35233E-04 -0.19495E-04 3008 0.592E-02 28 F= -.51158363E+03 E0= -.51158363E+03 d E =-.403276E-01 curvature: -0.86 expect dE=-0.303E-01 dE for cont linesearch -0.246E-02 ZBRENT: extrapolating opt : 1.1995 next Energy= -511.586375 (dE=-0.431E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505810607262E+03 -0.10663E-03 -0.12047E+00 3264 0.269E+00 0.415E-01 DAV: 2 -0.505811797727E+03 -0.11905E-02 -0.21935E-02 3840 0.366E-01 0.146E-01 DAV: 3 -0.505811541416E+03 0.25631E-03 -0.90306E-04 3936 0.817E-02 0.773E-02 DAV: 4 -0.505811472915E+03 0.68501E-04 -0.28489E-04 3616 0.522E-02 29 F= -.51158634E+03 E0= -.51158634E+03 d E =-.430405E-01 curvature: -0.96 expect dE=-0.556E-01 dE for cont linesearch -0.475E-05 trial: gam= 0.87661 g(F)= 0.567E-01 g(S)= 0.151E-02 ort =-0.752E-03 (trialstep = 0.331E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505823336674E+03 -0.11795E-01 -0.16560E+00 3200 0.308E+00 0.401E-01 DAV: 2 -0.505826288973E+03 -0.29523E-02 -0.34865E-02 4032 0.433E-01 0.198E-01 DAV: 3 -0.505825900381E+03 0.38859E-03 -0.77533E-04 3872 0.862E-02 0.102E-01 DAV: 4 -0.505825824314E+03 0.76066E-04 -0.44887E-04 3808 0.575E-02 30 F= -.51159871E+03 E0= -.51159871E+03 d E =-.123717E-01 trial-energy change: -0.012372 1 .order -0.011986 -0.019013 -0.004959 step: 0.4472(harm= 0.4472) dis= 0.00574 next Energy= -511.599204 (dE=-0.129E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505827286265E+03 -0.13859E-02 -0.20728E-01 3456 0.109E+00 0.144E-01 DAV: 2 -0.505827663429E+03 -0.37716E-03 -0.43860E-03 4032 0.153E-01 0.712E-02 DAV: 3 -0.505827615990E+03 0.47439E-04 -0.96315E-05 2368 0.319E-02 31 F= -.51159982E+03 E0= -.51159982E+03 d E =-.134737E-01 curvature: -0.56 expect dE=-0.177E-01 dE for cont linesearch -0.196E-04 trial: gam= 0.49220 g(F)= 0.303E-01 g(S)= 0.113E-02 ort = 0.224E-02 (trialstep = 0.354E+00) search vector abs. value= 0.686E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505840414228E+03 -0.12751E-01 -0.96499E-01 3264 0.238E+00 0.345E-01 DAV: 2 -0.505841453221E+03 -0.10390E-02 -0.17875E-02 4000 0.322E-01 0.128E-01 DAV: 3 -0.505841256470E+03 0.19675E-03 -0.47610E-04 4032 0.604E-02 0.717E-02 DAV: 4 -0.505841202090E+03 0.54380E-04 -0.27960E-04 3328 0.475E-02 32 F= -.51160937E+03 E0= -.51160937E+03 d E =-.955103E-02 trial-energy change: -0.009551 1 .order -0.009393 -0.011526 -0.007261 step: 0.9562(harm= 0.9562) dis= 0.00737 next Energy= -511.615391 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505852744003E+03 -0.11488E-01 -0.28096E+00 3136 0.406E+00 0.596E-01 DAV: 2 -0.505855870442E+03 -0.31264E-02 -0.52387E-02 4032 0.551E-01 0.217E-01 DAV: 3 -0.505855304778E+03 0.56566E-03 -0.13953E-03 4032 0.104E-01 0.120E-01 DAV: 4 -0.505855158723E+03 0.14605E-03 -0.81499E-04 3808 0.803E-02 0.367E-02 DAV: 5 -0.505855156157E+03 0.25669E-05 -0.10828E-04 2240 0.353E-02 33 F= -.51161647E+03 E0= -.51161647E+03 d E =-.166550E-01 curvature: -1.01 expect dE=-0.330E-01 dE for cont linesearch -0.583E-04 trial: gam= 1.03350 g(F)= 0.319E-01 g(S)= 0.831E-03 ort = 0.199E-02 (trialstep = 0.296E+00) search vector abs. value= 0.110E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505864078538E+03 -0.89198E-02 -0.11344E+00 3200 0.259E+00 0.431E-01 DAV: 2 -0.505865702393E+03 -0.16239E-02 -0.23786E-02 4000 0.366E-01 0.150E-01 DAV: 3 -0.505865447181E+03 0.25521E-03 -0.64765E-04 4000 0.752E-02 0.779E-02 DAV: 4 -0.505865385507E+03 0.61674E-04 -0.26301E-04 3392 0.492E-02 34 F= -.51162321E+03 E0= -.51162321E+03 d E =-.673645E-02 trial-energy change: -0.006736 1 .order -0.006582 -0.010282 -0.002882 step: 0.4107(harm= 0.4107) dis= 0.00492 next Energy= -511.623616 (dE=-0.714E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505867244354E+03 -0.17972E-02 -0.17237E-01 3264 0.101E+00 0.173E-01 DAV: 2 -0.505867479512E+03 -0.23516E-03 -0.35822E-03 4000 0.143E-01 0.601E-02 DAV: 3 -0.505867440033E+03 0.39479E-04 -0.99798E-05 2336 0.309E-02 35 F= -.51162390E+03 E0= -.51162390E+03 d E =-.743090E-02 curvature: -0.65 expect dE=-0.597E-02 dE for cont linesearch -0.145E-04 trial: gam= 0.31870 g(F)= 0.829E-02 g(S)= 0.894E-03 ort = 0.157E-02 (trialstep = 0.319E+00) search vector abs. value= 0.214E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505870496991E+03 -0.30175E-02 -0.18893E-01 3264 0.105E+00 0.109E-01 DAV: 2 -0.505870707041E+03 -0.21005E-03 -0.33322E-03 3872 0.138E-01 0.696E-02 DAV: 3 -0.505870656612E+03 0.50429E-04 -0.75813E-05 2400 0.270E-02 36 F= -.51162661E+03 E0= -.51162661E+03 d E =-.270713E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002707 1 .order -0.002759 -0.003085 -0.002433 step: 1.2743(harm= 1.5068) dis= 0.00574 next Energy= -511.631199 (dE=-0.730E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505874445874E+03 -0.37388E-02 -0.17025E+00 3136 0.314E+00 0.323E-01 DAV: 2 -0.505876357895E+03 -0.19120E-02 -0.30081E-02 3936 0.417E-01 0.202E-01 DAV: 3 -0.505875928736E+03 0.42916E-03 -0.78952E-04 4000 0.829E-02 0.114E-01 DAV: 4 -0.505875783019E+03 0.14572E-03 -0.56005E-04 3808 0.663E-02 0.254E-02 DAV: 5 -0.505875784578E+03 -0.15585E-05 -0.80484E-05 2240 0.282E-02 37 F= -.51163022E+03 E0= -.51163022E+03 d E =-.631775E-02 curvature: -1.60 expect dE=-0.353E-01 dE for cont linesearch -0.328E-05 trial: gam= 2.39517 g(F)= 0.214E-01 g(S)= 0.672E-03 ort = 0.209E-03 (trialstep = 0.748E-01) search vector abs. value= 0.146E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505877488737E+03 -0.17057E-02 -0.51757E-02 3328 0.557E-01 0.880E-02 DAV: 2 -0.505877545197E+03 -0.56460E-04 -0.90363E-04 3872 0.720E-02 38 F= -.51163182E+03 E0= -.51163182E+03 d E =-.159666E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001597 1 .order -0.001593 -0.001687 -0.001500 step: 0.2991(harm= 0.6757) dis= 0.00434 next Energy= -511.637841 (dE=-0.762E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505881190133E+03 -0.37014E-02 -0.46130E-01 3200 0.166E+00 0.264E-01 DAV: 2 -0.505881562558E+03 -0.37242E-03 -0.75940E-03 3872 0.211E-01 0.120E-01 DAV: 3 -0.505881389722E+03 0.17284E-03 -0.25046E-04 3072 0.484E-02 0.597E-02 DAV: 4 -0.505881353071E+03 0.36652E-04 -0.14647E-04 2304 0.349E-02 39 F= -.51163514E+03 E0= -.51163514E+03 d E =-.491933E-02 curvature: -1.33 expect dE=-0.923E-02 dE for cont linesearch -0.897E-03 ZBRENT: increasing intervall opt : 0.7479 next Energy= -511.635049 (dE=-0.483E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505881586061E+03 -0.19634E-03 -0.18555E+00 3136 0.334E+00 0.511E-01 DAV: 2 -0.505883421001E+03 -0.18349E-02 -0.31460E-02 3872 0.428E-01 0.221E-01 DAV: 3 -0.505882842177E+03 0.57882E-03 -0.97798E-04 3904 0.928E-02 0.113E-01 DAV: 4 -0.505882704741E+03 0.13744E-03 -0.44309E-04 3840 0.609E-02 0.307E-02 DAV: 5 -0.505882705997E+03 -0.12565E-05 -0.58544E-05 2240 0.241E-02 40 F= -.51163555E+03 E0= -.51163555E+03 d E =-.533192E-02 curvature: 0.13 expect dE= 0.267E-02 dE for cont linesearch 0.691E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5387 next Energy= -511.636460 (dE=-0.624E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505882913747E+03 -0.20901E-03 -0.40212E-01 3136 0.155E+00 0.230E-01 DAV: 2 -0.505883286912E+03 -0.37316E-03 -0.67619E-03 3872 0.199E-01 0.104E-01 DAV: 3 -0.505883156328E+03 0.13058E-03 -0.20190E-04 2720 0.437E-02 0.552E-02 DAV: 4 -0.505883124155E+03 0.32172E-04 -0.12375E-04 2240 0.320E-02 41 F= -.51163640E+03 E0= -.51163640E+03 d E =-.618374E-02 curvature: -1.76 expect dE=-0.155E-01 dE for cont linesearch -0.335E-05 trial: gam= 0.39392 g(F)= 0.743E-02 g(S)= 0.140E-02 ort = 0.527E-03 (trialstep = 0.168E+00) search vector abs. value= 0.318E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505882870566E+03 0.28576E-03 -0.76073E-02 3200 0.668E-01 0.114E-01 DAV: 2 -0.505882857078E+03 0.13488E-04 -0.14397E-03 3968 0.927E-02 0.549E-02 DAV: 3 -0.505882824645E+03 0.32432E-04 -0.88069E-05 2304 0.256E-02 42 F= -.51163777E+03 E0= -.51163777E+03 d E =-.136327E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001363 1 .order -0.001375 -0.001514 -0.001236 step: 0.6702(harm= 0.9124) dis= 0.00493 next Energy= -511.640525 (dE=-0.412E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505880726514E+03 0.21306E-02 -0.68275E-01 3136 0.200E+00 0.340E-01 DAV: 2 -0.505880620308E+03 0.10621E-03 -0.12727E-02 3968 0.276E-01 0.163E-01 DAV: 3 -0.505880350518E+03 0.26979E-03 -0.85530E-04 3936 0.762E-02 0.737E-02 DAV: 4 -0.505880311048E+03 0.39469E-04 -0.16038E-04 2560 0.380E-02 43 F= -.51164025E+03 E0= -.51164025E+03 d E =-.384768E-02 curvature: -1.44 expect dE=-0.167E-01 dE for cont linesearch -0.304E-03 ZBRENT: increasing intervall opt : 1.6756 next Energy= -511.638058 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505869745907E+03 0.10605E-01 -0.27381E+00 3136 0.400E+00 0.677E-01 DAV: 2 -0.505869363507E+03 0.38240E-03 -0.51766E-02 3968 0.556E-01 0.320E-01 DAV: 3 -0.505868328664E+03 0.10348E-02 -0.33201E-03 3968 0.150E-01 0.147E-01 DAV: 4 -0.505868174481E+03 0.15418E-03 -0.68519E-04 3904 0.759E-02 0.484E-02 DAV: 5 -0.505868173763E+03 0.71739E-06 -0.88156E-05 2272 0.287E-02 44 F= -.51163815E+03 E0= -.51163815E+03 d E =-.174870E-02 curvature: 10.37 expect dE= 0.743E+00 dE for cont linesearch 0.153E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9461 next Energy= -511.640610 (dE=-0.421E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505878785833E+03 -0.10611E-01 -0.14405E+00 3136 0.290E+00 0.486E-01 DAV: 2 -0.505878572140E+03 0.21369E-03 -0.26926E-02 3968 0.402E-01 0.237E-01 DAV: 3 -0.505878009821E+03 0.56232E-03 -0.18520E-03 3840 0.110E-01 0.109E-01 DAV: 4 -0.505877929199E+03 0.80622E-04 -0.35739E-04 3808 0.540E-02 45 F= -.51164062E+03 E0= -.51164062E+03 d E =-.421560E-02 curvature: -0.24 expect dE=-0.512E-02 dE for cont linesearch -0.106E-07 trial: gam= 2.38565 g(F)= 0.210E-01 g(S)= 0.165E-03 ort = 0.373E-04 (trialstep = 0.508E-01) search vector abs. value= 0.203E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505877579881E+03 0.42994E-03 -0.37951E-02 3136 0.475E-01 0.824E-02 DAV: 2 -0.505877544390E+03 0.35491E-04 -0.73299E-04 3808 0.655E-02 46 F= -.51164170E+03 E0= -.51164170E+03 d E =-.107795E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001078 1 .order -0.001086 -0.001079 -0.001092 step: 0.2033(harm= 0.2033) dis= 0.00398 next Energy= -511.645035 (dE=-0.441E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505876413290E+03 0.11666E-02 -0.33245E-01 3136 0.140E+00 0.251E-01 DAV: 2 -0.505876099485E+03 0.31380E-03 -0.60854E-03 3968 0.189E-01 0.109E-01 DAV: 3 -0.505875955311E+03 0.14417E-03 -0.39044E-04 3840 0.502E-02 0.460E-02 DAV: 4 -0.505875934425E+03 0.20885E-04 -0.71976E-05 2240 0.249E-02 47 F= -.51164448E+03 E0= -.51164448E+03 d E =-.386269E-02 curvature: -1.46 expect dE=-0.209E-01 dE for cont linesearch -0.204E-02 ZBRENT: increasing intervall opt : 0.5082 next Energy= -511.648175 (dE=-0.756E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505872841102E+03 0.31142E-02 -0.13412E+00 3136 0.282E+00 0.491E-01 DAV: 2 -0.505871722344E+03 0.11188E-02 -0.25321E-02 3968 0.384E-01 0.205E-01 DAV: 3 -0.505871224192E+03 0.49815E-03 -0.14883E-03 3872 0.975E-02 0.883E-02 DAV: 4 -0.505871146442E+03 0.77750E-04 -0.27320E-04 3456 0.474E-02 48 F= -.51164851E+03 E0= -.51164851E+03 d E =-.789255E-02 curvature: -2.65 expect dE=-0.279E-01 dE for cont linesearch -0.132E-02 ZBRENT: increasing intervall opt : 1.1181 next Energy= -511.650525 (dE=-0.990E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505861908514E+03 0.93157E-02 -0.53629E+00 3136 0.564E+00 0.986E-01 DAV: 2 -0.505857362871E+03 0.45456E-02 -0.10193E-01 3904 0.769E-01 0.409E-01 DAV: 3 -0.505855381597E+03 0.19813E-02 -0.58203E-03 3840 0.194E-01 0.178E-01 DAV: 4 -0.505855065849E+03 0.31575E-03 -0.11417E-03 3936 0.954E-02 0.648E-02 DAV: 5 -0.505855048185E+03 0.17664E-04 -0.14930E-04 2560 0.412E-02 49 F= -.51165016E+03 E0= -.51165016E+03 d E =-.954000E-02 curvature: -4.04 expect dE=-0.115E+00 dE for cont linesearch -0.388E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9319 next Energy= -511.650571 (dE=-0.995E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505861554673E+03 -0.64888E-02 -0.49922E-01 3200 0.172E+00 0.300E-01 DAV: 2 -0.505861098299E+03 0.45637E-03 -0.92554E-03 3840 0.233E-01 0.125E-01 DAV: 3 -0.505860912391E+03 0.18591E-03 -0.59874E-04 3872 0.613E-02 0.543E-02 DAV: 4 -0.505860883258E+03 0.29133E-04 -0.97264E-05 2240 0.282E-02 50 F= -.51165056E+03 E0= -.51165056E+03 d E =-.994341E-02 curvature: -4.27 expect dE=-0.860E-01 dE for cont linesearch -0.107E-08 trial: gam= 0.94099 g(F)= 0.196E-01 g(S)= 0.485E-03 ort = 0.712E-05 (trialstep = 0.227E+00) search vector abs. value= 0.200E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505858452511E+03 0.24599E-02 -0.82393E-01 3200 0.223E+00 0.458E-01 DAV: 2 -0.505858347107E+03 0.10540E-03 -0.17667E-02 3968 0.317E-01 0.198E-01 DAV: 3 -0.505857987806E+03 0.35930E-03 -0.74338E-04 3872 0.811E-02 0.777E-02 DAV: 4 -0.505857930194E+03 0.57612E-04 -0.21209E-04 2656 0.441E-02 51 F= -.51165381E+03 E0= -.51165381E+03 d E =-.324863E-02 trial-energy change: -0.003249 1 .order -0.003255 -0.004571 -0.001938 step: 0.3942(harm= 0.3942) dis= 0.00746 next Energy= -511.654532 (dE=-0.397E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505854362771E+03 0.36250E-02 -0.44511E-01 3200 0.163E+00 0.344E-01 DAV: 2 -0.505854304031E+03 0.58740E-04 -0.94619E-03 3968 0.232E-01 0.150E-01 DAV: 3 -0.505854113085E+03 0.19095E-03 -0.40110E-04 3936 0.602E-02 0.587E-02 DAV: 4 -0.505854081483E+03 0.31602E-04 -0.11160E-04 2368 0.340E-02 52 F= -.51165454E+03 E0= -.51165454E+03 d E =-.397702E-02 curvature: -1.95 expect dE=-0.132E-01 dE for cont linesearch -0.384E-06 trial: gam= 0.31140 g(F)= 0.663E-02 g(S)= 0.128E-03 ort = 0.198E-03 (trialstep = 0.260E+00) search vector abs. value= 0.262E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505853399594E+03 0.71349E-03 -0.16780E-01 3200 0.100E+00 0.179E-01 DAV: 2 -0.505853463121E+03 -0.63527E-04 -0.33782E-03 3904 0.140E-01 0.101E-01 DAV: 3 -0.505853414500E+03 0.48621E-04 -0.10150E-04 2592 0.298E-02 53 F= -.51165609E+03 E0= -.51165609E+03 d E =-.154661E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001547 1 .order -0.001585 -0.001775 -0.001396 step: 1.0419(harm= 1.2180) dis= 0.00606 next Energy= -511.658691 (dE=-0.415E-02) reached required accuracy - stopping structural energy minimisation