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 0.235094898481E+04 0.23509E+04 -0.19761E+05 3136 0.174E+03 DAV: 2 -0.364440594201E+03 -0.27154E+04 -0.26302E+04 4032 0.339E+02 DAV: 3 -0.557614093350E+03 -0.19317E+03 -0.19209E+03 3808 0.947E+01 DAV: 4 -0.560193066238E+03 -0.25790E+01 -0.25690E+01 4032 0.117E+01 DAV: 5 -0.560237662785E+03 -0.44597E-01 -0.44565E-01 3808 0.151E+00 0.911E+01 DAV: 6 -0.506357609142E+03 0.53880E+02 -0.19056E+02 3808 0.300E+01 0.402E+01 DAV: 7 -0.506218588509E+03 0.13902E+00 -0.10967E+01 3744 0.704E+00 0.187E+01 DAV: 8 -0.506030220299E+03 0.18837E+00 -0.76748E-01 3904 0.238E+00 0.269E+00 DAV: 9 -0.506045742610E+03 -0.15522E-01 -0.67043E-02 3776 0.645E-01 0.913E-01 DAV: 10 -0.506058622745E+03 -0.12880E-01 -0.13980E-02 3680 0.348E-01 0.292E-01 DAV: 11 -0.506060664828E+03 -0.20421E-02 -0.27718E-03 3744 0.178E-01 0.775E-02 DAV: 12 -0.506060980146E+03 -0.31532E-03 -0.48586E-04 3680 0.645E-02 0.561E-02 DAV: 13 -0.506061071713E+03 -0.91567E-04 -0.95956E-05 3712 0.334E-02 0.331E-02 DAV: 14 -0.506061079284E+03 -0.75711E-05 -0.44772E-05 3456 0.320E-02 1 F= -.50606108E+03 E0= -.50606108E+03 d E =-.506061E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.383E-02 g(S)= 0.737E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.456E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506063152429E+03 -0.20807E-02 -0.66900E-01 3584 0.199E+00 0.434E-01 DAV: 2 -0.506063238661E+03 -0.86232E-04 -0.14785E-02 4032 0.300E-01 0.243E-01 DAV: 3 -0.506063006823E+03 0.23184E-03 -0.10335E-03 4032 0.829E-02 0.117E-01 DAV: 4 -0.506062950153E+03 0.56670E-04 -0.21034E-04 3808 0.427E-02 0.333E-02 DAV: 5 -0.506062945021E+03 0.51325E-05 -0.32207E-05 3840 0.199E-02 2 F= -.50606295E+03 E0= -.50606295E+03 d E =-.186574E-02 trial-energy change: -0.001866 1 .order -0.001852 -0.004564 0.000861 step: 0.8413(harm= 0.8413) dis= 0.00190 next Energy= -506.062999 (dE=-0.192E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506063019267E+03 -0.69114E-04 -0.16778E-02 3584 0.315E-01 0.709E-02 DAV: 2 -0.506063015928E+03 0.33396E-05 -0.36378E-04 4032 0.480E-02 0.407E-02 DAV: 3 -0.506063009764E+03 0.61634E-05 -0.31605E-05 3648 0.144E-02 3 F= -.50606301E+03 E0= -.50606301E+03 d E =-.193048E-02 curvature: -0.42 expect dE=-0.305E-02 dE for cont linesearch -0.186E-06 trial: gam= 1.57935 g(F)= 0.692E-02 g(S)= 0.329E-03 ort = 0.449E-04 (trialstep = 0.235E+00) search vector abs. value= 0.188E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506064499000E+03 -0.14831E-02 -0.14742E-01 3584 0.926E-01 0.180E-01 DAV: 2 -0.506064520919E+03 -0.21920E-04 -0.29815E-03 4000 0.128E-01 0.604E-02 DAV: 3 -0.506064469378E+03 0.51541E-04 -0.12342E-04 3904 0.284E-02 0.297E-02 DAV: 4 -0.506064456021E+03 0.13357E-04 -0.25648E-05 3168 0.159E-02 0.997E-03 DAV: 5 -0.506064454620E+03 0.14002E-05 -0.69050E-06 2240 0.784E-03 4 F= -.50606445E+03 E0= -.50606445E+03 d E =-.144486E-02 trial-energy change: -0.001445 1 .order -0.001445 -0.001724 -0.001167 step: 0.7284(harm= 0.7284) dis= 0.00338 next Energy= -506.065677 (dE=-0.267E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506065982283E+03 -0.15263E-02 -0.64715E-01 3456 0.194E+00 0.383E-01 DAV: 2 -0.506066033571E+03 -0.51288E-04 -0.13006E-02 4000 0.269E-01 0.130E-01 DAV: 3 -0.506065797613E+03 0.23596E-03 -0.57920E-04 3904 0.612E-02 0.633E-02 DAV: 4 -0.506065739572E+03 0.58041E-04 -0.12048E-04 3840 0.339E-02 0.224E-02 DAV: 5 -0.506065733478E+03 0.60943E-05 -0.26314E-05 3392 0.159E-02 5 F= -.50606573E+03 E0= -.50606573E+03 d E =-.272371E-02 curvature: -0.93 expect dE=-0.585E-02 dE for cont linesearch -0.566E-06 trial: gam= 0.85718 g(F)= 0.605E-02 g(S)= 0.218E-03 ort = 0.107E-03 (trialstep = 0.310E+00) search vector abs. value= 0.202E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506067177321E+03 -0.14377E-02 -0.28854E-01 3456 0.129E+00 0.222E-01 DAV: 2 -0.506067344450E+03 -0.16713E-03 -0.61114E-03 4000 0.185E-01 0.144E-01 DAV: 3 -0.506067246008E+03 0.98442E-04 -0.19538E-04 4032 0.387E-02 0.702E-02 DAV: 4 -0.506067217546E+03 0.28462E-04 -0.80603E-05 3840 0.245E-02 0.186E-02 DAV: 5 -0.506067216140E+03 0.14061E-05 -0.11548E-05 2272 0.101E-02 6 F= -.50606722E+03 E0= -.50606722E+03 d E =-.148266E-02 trial-energy change: -0.001483 1 .order -0.001449 -0.001969 -0.000930 step: 0.5868(harm= 0.5868) dis= 0.00300 next Energy= -506.067599 (dE=-0.187E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506067611318E+03 -0.39377E-03 -0.23078E-01 3264 0.115E+00 0.198E-01 DAV: 2 -0.506067756915E+03 -0.14560E-03 -0.49012E-03 4032 0.165E-01 0.128E-01 DAV: 3 -0.506067680660E+03 0.76255E-04 -0.15190E-04 4032 0.345E-02 0.626E-02 DAV: 4 -0.506067658498E+03 0.22162E-04 -0.63521E-05 3808 0.216E-02 0.167E-02 DAV: 5 -0.506067657324E+03 0.11739E-05 -0.89869E-06 2240 0.905E-03 7 F= -.50606766E+03 E0= -.50606766E+03 d E =-.192385E-02 curvature: -0.93 expect dE=-0.378E-02 dE for cont linesearch -0.413E-08 trial: gam= 0.68017 g(F)= 0.398E-02 g(S)= 0.659E-04 ort =-0.946E-05 (trialstep = 0.365E+00) search vector abs. value= 0.134E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506068859409E+03 -0.12009E-02 -0.24023E-01 3200 0.117E+00 0.165E-01 DAV: 2 -0.506068925991E+03 -0.66582E-04 -0.47365E-03 3936 0.163E-01 0.983E-02 DAV: 3 -0.506068848721E+03 0.77270E-04 -0.16997E-04 4000 0.353E-02 0.500E-02 DAV: 4 -0.506068823405E+03 0.25315E-04 -0.58121E-05 3840 0.215E-02 0.168E-02 DAV: 5 -0.506068821363E+03 0.20427E-05 -0.10064E-05 2240 0.101E-02 8 F= -.50606882E+03 E0= -.50606882E+03 d E =-.116404E-02 trial-energy change: -0.001164 1 .order -0.001141 -0.001477 -0.000804 step: 0.8021(harm= 0.8021) dis= 0.00362 next Energy= -506.069279 (dE=-0.162E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506069397110E+03 -0.57370E-03 -0.34405E-01 3136 0.140E+00 0.198E-01 DAV: 2 -0.506069489895E+03 -0.92785E-04 -0.67782E-03 3936 0.194E-01 0.118E-01 DAV: 3 -0.506069378398E+03 0.11150E-03 -0.24373E-04 4000 0.423E-02 0.601E-02 DAV: 4 -0.506069342182E+03 0.36216E-04 -0.83304E-05 3840 0.259E-02 0.200E-02 DAV: 5 -0.506069339553E+03 0.26289E-05 -0.15536E-05 2688 0.122E-02 9 F= -.50606934E+03 E0= -.50606934E+03 d E =-.168223E-02 curvature: -1.33 expect dE=-0.594E-02 dE for cont linesearch -0.108E-07 trial: gam= 1.08356 g(F)= 0.402E-02 g(S)= 0.447E-03 ort = 0.104E-04 (trialstep = 0.300E+00) search vector abs. value= 0.202E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506070456935E+03 -0.11148E-02 -0.24502E-01 3136 0.119E+00 0.248E-01 DAV: 2 -0.506070456061E+03 0.87403E-06 -0.48833E-03 4000 0.165E-01 0.102E-01 DAV: 3 -0.506070385171E+03 0.70890E-04 -0.28287E-04 3808 0.411E-02 0.483E-02 DAV: 4 -0.506070371251E+03 0.13920E-04 -0.49003E-05 3840 0.197E-02 0.168E-02 DAV: 5 -0.506070370019E+03 0.12318E-05 -0.72990E-06 2240 0.764E-03 10 F= -.50607037E+03 E0= -.50607037E+03 d E =-.103047E-02 trial-energy change: -0.001030 1 .order -0.001012 -0.001343 -0.000681 step: 0.6083(harm= 0.6083) dis= 0.00315 next Energy= -506.070702 (dE=-0.136E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506070838001E+03 -0.46675E-03 -0.25933E-01 3136 0.122E+00 0.256E-01 DAV: 2 -0.506070837685E+03 0.31664E-06 -0.51676E-03 4000 0.169E-01 0.106E-01 DAV: 3 -0.506070761660E+03 0.76024E-04 -0.30034E-04 3808 0.424E-02 0.500E-02 DAV: 4 -0.506070746789E+03 0.14872E-04 -0.52398E-05 3840 0.204E-02 0.173E-02 DAV: 5 -0.506070745502E+03 0.12862E-05 -0.76934E-06 2240 0.783E-03 11 F= -.50607075E+03 E0= -.50607075E+03 d E =-.140595E-02 curvature: -1.37 expect dE=-0.327E-02 dE for cont linesearch -0.487E-08 trial: gam= 0.54266 g(F)= 0.213E-02 g(S)= 0.252E-03 ort = 0.847E-05 (trialstep = 0.362E+00) search vector abs. value= 0.835E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506071423010E+03 -0.67622E-03 -0.13889E-01 3136 0.885E-01 0.145E-01 DAV: 2 -0.506071455569E+03 -0.32559E-04 -0.28526E-03 4032 0.125E-01 0.717E-02 DAV: 3 -0.506071413817E+03 0.41752E-04 -0.14203E-04 3808 0.296E-02 0.343E-02 DAV: 4 -0.506071405209E+03 0.86081E-05 -0.25481E-05 3136 0.148E-02 12 F= -.50607141E+03 E0= -.50607141E+03 d E =-.659707E-03 trial-energy change: -0.000660 1 .order -0.000646 -0.000864 -0.000428 step: 0.7167(harm= 0.7167) dis= 0.00269 next Energy= -506.071602 (dE=-0.856E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506071650484E+03 -0.23667E-03 -0.13361E-01 3136 0.868E-01 0.143E-01 DAV: 2 -0.506071674424E+03 -0.23940E-04 -0.27199E-03 4032 0.122E-01 0.701E-02 DAV: 3 -0.506071635688E+03 0.38736E-04 -0.14051E-04 3808 0.292E-02 0.333E-02 DAV: 4 -0.506071627585E+03 0.81030E-05 -0.23822E-05 3008 0.145E-02 13 F= -.50607163E+03 E0= -.50607163E+03 d E =-.882083E-03 curvature: -1.25 expect dE=-0.395E-02 dE for cont linesearch -0.824E-08 trial: gam= 1.32420 g(F)= 0.293E-02 g(S)= 0.225E-03 ort = 0.741E-05 (trialstep = 0.203E+00) search vector abs. value= 0.178E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506072218679E+03 -0.58299E-03 -0.79187E-02 3200 0.668E-01 0.103E-01 DAV: 2 -0.506072239469E+03 -0.20790E-04 -0.15486E-03 3840 0.919E-02 0.462E-02 DAV: 3 -0.506072219475E+03 0.19994E-04 -0.49653E-05 4000 0.187E-02 0.227E-02 DAV: 4 -0.506072213221E+03 0.62536E-05 -0.12190E-05 2464 0.107E-02 14 F= -.50607221E+03 E0= -.50607221E+03 d E =-.585636E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000586 1 .order -0.000577 -0.000641 -0.000514 step: 0.8111(harm= 1.0229) dis= 0.00516 next Energy= -506.073244 (dE=-0.162E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506073256312E+03 -0.10368E-02 -0.71402E-01 3136 0.201E+00 0.306E-01 DAV: 2 -0.506073451276E+03 -0.19496E-03 -0.13956E-02 3840 0.276E-01 0.139E-01 DAV: 3 -0.506073263924E+03 0.18735E-03 -0.44970E-04 4000 0.563E-02 0.680E-02 DAV: 4 -0.506073212236E+03 0.51688E-04 -0.12389E-04 3840 0.318E-02 0.225E-02 DAV: 5 -0.506073209133E+03 0.31034E-05 -0.22018E-05 3200 0.132E-02 15 F= -.50607321E+03 E0= -.50607321E+03 d E =-.158155E-02 curvature: -2.69 expect dE=-0.506E-02 dE for cont linesearch -0.577E-04 ZBRENT: extrapolating opt : 1.0075 next Energy= -506.073270 (dE=-0.164E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506073282214E+03 -0.69978E-04 -0.74544E-02 3200 0.648E-01 0.101E-01 DAV: 2 -0.506073308855E+03 -0.26641E-04 -0.14809E-03 3840 0.895E-02 0.455E-02 DAV: 3 -0.506073290142E+03 0.18712E-04 -0.44640E-05 4000 0.179E-02 0.220E-02 DAV: 4 -0.506073284442E+03 0.57006E-05 -0.11498E-05 2400 0.103E-02 16 F= -.50607328E+03 E0= -.50607328E+03 d E =-.165686E-02 curvature: -2.83 expect dE=-0.768E-02 dE for cont linesearch -0.288E-06 trial: gam= 0.84735 g(F)= 0.267E-02 g(S)= 0.461E-04 ort = 0.426E-04 (trialstep = 0.364E+00) search vector abs. value= 0.156E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506073952384E+03 -0.66224E-03 -0.20339E-01 3136 0.107E+00 0.174E-01 DAV: 2 -0.506074024116E+03 -0.71732E-04 -0.43627E-03 4000 0.156E-01 0.833E-02 DAV: 3 -0.506073963708E+03 0.60408E-04 -0.16381E-04 3936 0.358E-02 0.379E-02 DAV: 4 -0.506073949395E+03 0.14313E-04 -0.40177E-05 3648 0.175E-02 0.146E-02 DAV: 5 -0.506073947705E+03 0.16892E-05 -0.71595E-06 2240 0.843E-03 17 F= -.50607395E+03 E0= -.50607395E+03 d E =-.663264E-03 trial-energy change: -0.000663 1 .order -0.000647 -0.001001 -0.000294 step: 0.5146(harm= 0.5146) dis= 0.00322 next Energy= -506.073993 (dE=-0.708E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506074013802E+03 -0.64407E-04 -0.35082E-02 3200 0.442E-01 0.724E-02 DAV: 2 -0.506074029070E+03 -0.15268E-04 -0.75972E-04 4000 0.648E-02 0.351E-02 DAV: 3 -0.506074018891E+03 0.10179E-04 -0.25152E-05 3072 0.146E-02 0.160E-02 DAV: 4 -0.506074016219E+03 0.26717E-05 -0.75892E-06 2240 0.777E-03 18 F= -.50607402E+03 E0= -.50607402E+03 d E =-.731777E-03 curvature: -1.46 expect dE=-0.308E-02 dE for cont linesearch -0.219E-06 trial: gam= 0.78678 g(F)= 0.208E-02 g(S)= 0.361E-04 ort = 0.484E-04 (trialstep = 0.394E+00) search vector abs. value= 0.118E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506074780370E+03 -0.76148E-03 -0.14839E-01 3136 0.907E-01 0.139E-01 DAV: 2 -0.506074838893E+03 -0.58523E-04 -0.29056E-03 3840 0.124E-01 0.597E-02 DAV: 3 -0.506074802608E+03 0.36285E-04 -0.85091E-05 3808 0.262E-02 0.292E-02 DAV: 4 -0.506074793956E+03 0.86516E-05 -0.23165E-05 3072 0.141E-02 19 F= -.50607479E+03 E0= -.50607479E+03 d E =-.777737E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000778 1 .order -0.000762 -0.000848 -0.000676 step: 1.5756(harm= 1.9365) dis= 0.00863 next Energy= -506.076101 (dE=-0.208E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506076044864E+03 -0.12423E-02 -0.13366E+00 3136 0.272E+00 0.415E-01 DAV: 2 -0.506076569287E+03 -0.52442E-03 -0.26072E-02 3840 0.373E-01 0.179E-01 DAV: 3 -0.506076236533E+03 0.33275E-03 -0.77253E-04 3808 0.789E-02 0.877E-02 DAV: 4 -0.506076164072E+03 0.72461E-04 -0.22120E-04 3872 0.423E-02 0.257E-02 DAV: 5 -0.506076162417E+03 0.16544E-05 -0.34541E-05 3520 0.157E-02 20 F= -.50607616E+03 E0= -.50607616E+03 d E =-.214620E-02 curvature: -5.03 expect dE=-0.287E-01 dE for cont linesearch -0.107E-03 ZBRENT: extrapolating opt : 2.0626 next Energy= -506.076284 (dE=-0.227E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506076277738E+03 -0.11367E-03 -0.22737E-01 3136 0.112E+00 0.173E-01 DAV: 2 -0.506076374192E+03 -0.96454E-04 -0.44989E-03 3840 0.154E-01 0.745E-02 DAV: 3 -0.506076319066E+03 0.55125E-04 -0.12755E-04 3808 0.323E-02 0.366E-02 DAV: 4 -0.506076306213E+03 0.12854E-04 -0.38500E-05 3840 0.179E-02 0.106E-02 DAV: 5 -0.506076305384E+03 0.82899E-06 -0.56317E-06 2240 0.677E-03 21 F= -.50607631E+03 E0= -.50607631E+03 d E =-.228916E-02 curvature: -5.76 expect dE=-0.551E-01 dE for cont linesearch -0.523E-08 trial: gam= 4.52975 g(F)= 0.913E-02 g(S)= 0.440E-03 ort = 0.328E-05 (trialstep = 0.341E-01) search vector abs. value= 0.252E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506076612379E+03 -0.30617E-03 -0.25751E-02 3264 0.378E-01 0.512E-02 DAV: 2 -0.506076634478E+03 -0.22099E-04 -0.50484E-04 3840 0.516E-02 0.234E-02 DAV: 3 -0.506076628814E+03 0.56640E-05 -0.94224E-06 2368 0.947E-03 22 F= -.50607663E+03 E0= -.50607663E+03 d E =-.323431E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000323 1 .order -0.000321 -0.000327 -0.000315 step: 0.1365(harm= 0.9615) dis= 0.00342 next Energy= -506.080914 (dE=-0.461E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506077351840E+03 -0.71736E-03 -0.23004E-01 3136 0.113E+00 0.153E-01 DAV: 2 -0.506077531857E+03 -0.18002E-03 -0.44083E-03 3872 0.153E-01 0.702E-02 DAV: 3 -0.506077481030E+03 0.50827E-04 -0.98445E-05 3808 0.289E-02 0.347E-02 DAV: 4 -0.506077469508E+03 0.11522E-04 -0.39896E-05 3840 0.180E-02 0.836E-03 DAV: 5 -0.506077469230E+03 0.27867E-06 -0.55947E-06 2240 0.650E-03 23 F= -.50607747E+03 E0= -.50607747E+03 d E =-.116385E-02 curvature: -2.64 expect dE=-0.142E-01 dE for cont linesearch -0.526E-03 ZBRENT: increasing intervall opt : 0.3411 next Energy= -506.078479 (dE=-0.217E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506078061302E+03 -0.59179E-03 -0.92477E-01 3136 0.227E+00 0.305E-01 DAV: 2 -0.506078816176E+03 -0.75487E-03 -0.17905E-02 3840 0.308E-01 0.139E-01 DAV: 3 -0.506078612610E+03 0.20357E-03 -0.39023E-04 3808 0.575E-02 0.692E-02 DAV: 4 -0.506078568159E+03 0.44451E-04 -0.15878E-04 3840 0.358E-02 0.167E-02 DAV: 5 -0.506078568689E+03 -0.52982E-06 -0.23668E-05 3040 0.130E-02 24 F= -.50607857E+03 E0= -.50607857E+03 d E =-.226331E-02 curvature: -5.07 expect dE=-0.103E-01 dE for cont linesearch -0.226E-03 ZBRENT: increasing intervall opt : 0.7505 next Energy= -506.078413 (dE=-0.211E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506076436949E+03 0.21312E-02 -0.36974E+00 3136 0.453E+00 0.608E-01 DAV: 2 -0.506079458776E+03 -0.30218E-02 -0.71196E-02 3840 0.614E-01 0.279E-01 DAV: 3 -0.506078642438E+03 0.81634E-03 -0.15884E-03 3808 0.115E-01 0.138E-01 DAV: 4 -0.506078470987E+03 0.17145E-03 -0.62065E-04 3840 0.708E-02 0.337E-02 DAV: 5 -0.506078476328E+03 -0.53411E-05 -0.96612E-05 3808 0.258E-02 25 F= -.50607848E+03 E0= -.50607848E+03 d E =-.217094E-02 curvature: 3.49 expect dE= 0.209E-01 dE for cont linesearch 0.227E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5266 next Energy= -506.078880 (dE=-0.257E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506078342107E+03 0.12888E-03 -0.11044E+00 3136 0.248E+00 0.333E-01 DAV: 2 -0.506079203271E+03 -0.86116E-03 -0.21491E-02 3840 0.337E-01 0.152E-01 DAV: 3 -0.506078951964E+03 0.25131E-03 -0.46147E-04 3808 0.631E-02 0.761E-02 DAV: 4 -0.506078899304E+03 0.52661E-04 -0.20130E-04 3840 0.400E-02 0.177E-02 DAV: 5 -0.506078902933E+03 -0.36290E-05 -0.29107E-05 3168 0.142E-02 26 F= -.50607890E+03 E0= -.50607890E+03 d E =-.259755E-02 curvature: -4.79 expect dE=-0.999E-02 dE for cont linesearch -0.160E-06 trial: gam= 0.21895 g(F)= 0.194E-02 g(S)= 0.149E-03 ort = 0.919E-04 (trialstep = 0.133E+00) search vector abs. value= 0.142E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506079140368E+03 -0.24106E-03 -0.20491E-02 3136 0.335E-01 0.434E-02 DAV: 2 -0.506079170848E+03 -0.30479E-04 -0.37170E-04 3936 0.440E-02 0.203E-02 DAV: 3 -0.506079166661E+03 0.41873E-05 -0.53419E-06 2240 0.769E-03 27 F= -.50607917E+03 E0= -.50607917E+03 d E =-.263728E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000264 1 .order -0.000265 -0.000279 -0.000251 step: 0.5304(harm= 1.3262) dis= 0.00297 next Energy= -506.080300 (dE=-0.140E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506079538393E+03 -0.36754E-03 -0.18414E-01 3136 0.100E+00 0.136E-01 DAV: 2 -0.506079815515E+03 -0.27712E-03 -0.33907E-03 3936 0.133E-01 0.619E-02 DAV: 3 -0.506079781546E+03 0.33970E-04 -0.52042E-05 3872 0.229E-02 0.309E-02 DAV: 4 -0.506079775147E+03 0.63982E-05 -0.33616E-05 3744 0.158E-02 28 F= -.50607978E+03 E0= -.50607978E+03 d E =-.872215E-03 curvature: -2.49 expect dE=-0.391E-02 dE for cont linesearch -0.203E-03 ZBRENT: increasing intervall opt : 1.3261 next Energy= -506.079980 (dE=-0.108E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506079199556E+03 0.58199E-03 -0.74098E-01 3136 0.201E+00 0.273E-01 DAV: 2 -0.506080337395E+03 -0.11378E-02 -0.13832E-02 3936 0.268E-01 0.124E-01 DAV: 3 -0.506080200976E+03 0.13642E-03 -0.20844E-04 3872 0.457E-02 0.618E-02 DAV: 4 -0.506080175245E+03 0.25732E-04 -0.13445E-04 3904 0.316E-02 0.137E-02 DAV: 5 -0.506080176445E+03 -0.12005E-05 -0.20236E-05 2944 0.133E-02 29 F= -.50608018E+03 E0= -.50608018E+03 d E =-.127351E-02 curvature: -2.51 expect dE=-0.142E-01 dE for cont linesearch -0.596E-05 trial: gam= 2.79315 g(F)= 0.545E-02 g(S)= 0.206E-03 ort =-0.184E-03 (trialstep = 0.457E-01) search vector abs. value= 0.116E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506080374557E+03 -0.19931E-03 -0.18998E-02 3264 0.320E-01 0.387E-02 DAV: 2 -0.506080403698E+03 -0.29141E-04 -0.35401E-04 3872 0.427E-02 0.192E-02 DAV: 3 -0.506080400705E+03 0.29931E-05 -0.53259E-06 2240 0.747E-03 30 F= -.50608040E+03 E0= -.50608040E+03 d E =-.224260E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000224 1 .order -0.000225 -0.000235 -0.000216 step: 0.1828(harm= 0.5653) dis= 0.00284 next Energy= -506.081629 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506080730422E+03 -0.32672E-03 -0.16996E-01 3136 0.958E-01 0.116E-01 DAV: 2 -0.506080968348E+03 -0.23793E-03 -0.30493E-03 3872 0.126E-01 0.586E-02 DAV: 3 -0.506080937215E+03 0.31133E-04 -0.59479E-05 3904 0.237E-02 0.310E-02 DAV: 4 -0.506080929843E+03 0.73719E-05 -0.31271E-05 3744 0.160E-02 31 F= -.50608093E+03 E0= -.50608093E+03 d E =-.753398E-03 curvature: -2.91 expect dE=-0.812E-02 dE for cont linesearch -0.202E-03 ZBRENT: increasing intervall opt : 0.4569 next Energy= -506.081187 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506080536230E+03 0.40098E-03 -0.68356E-01 3136 0.192E+00 0.231E-01 DAV: 2 -0.506081506525E+03 -0.97029E-03 -0.12382E-02 3872 0.254E-01 0.117E-01 DAV: 3 -0.506081381860E+03 0.12466E-03 -0.23542E-04 3904 0.472E-02 0.619E-02 DAV: 4 -0.506081351352E+03 0.30509E-04 -0.12562E-04 3872 0.323E-02 0.134E-02 DAV: 5 -0.506081352567E+03 -0.12155E-05 -0.18103E-05 2784 0.124E-02 32 F= -.50608135E+03 E0= -.50608135E+03 d E =-.117612E-02 curvature: -3.71 expect dE=-0.586E-02 dE for cont linesearch -0.113E-08 trial: gam= 0.08434 g(F)= 0.151E-02 g(S)= 0.685E-04 ort =-0.594E-05 (trialstep = 0.128E+00) search vector abs. value= 0.240E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506081528390E+03 -0.17704E-03 -0.56653E-03 3456 0.181E-01 0.286E-02 DAV: 2 -0.506081536807E+03 -0.84168E-05 -0.12850E-04 4032 0.273E-02 0.185E-02 DAV: 3 -0.506081535585E+03 0.12217E-05 -0.38104E-06 2240 0.545E-03 33 F= -.50608154E+03 E0= -.50608154E+03 d E =-.183019E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000183 1 .order -0.000183 -0.000202 -0.000165 step: 0.5117(harm= 0.6876) dis= 0.00091 next Energy= -506.081896 (dE=-0.543E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506081791459E+03 -0.25465E-03 -0.50287E-02 3136 0.539E-01 0.852E-02 DAV: 2 -0.506081854026E+03 -0.62568E-04 -0.10793E-03 4032 0.808E-02 0.572E-02 DAV: 3 -0.506081843173E+03 0.10853E-04 -0.46825E-05 3904 0.186E-02 0.336E-02 DAV: 4 -0.506081838140E+03 0.50325E-05 -0.16326E-05 2336 0.121E-02 34 F= -.50608184E+03 E0= -.50608184E+03 d E =-.485574E-03 curvature: -0.47 expect dE=-0.551E-03 dE for cont linesearch -0.178E-04 ZBRENT: extrapolating opt : 0.6294 next Energy= -506.081856 (dE=-0.503E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506081853284E+03 -0.10111E-04 -0.47174E-03 3584 0.164E-01 0.278E-02 DAV: 2 -0.506081858480E+03 -0.51967E-05 -0.10448E-04 4032 0.256E-02 0.185E-02 DAV: 3 -0.506081857501E+03 0.97906E-06 -0.47814E-06 2240 0.607E-03 35 F= -.50608186E+03 E0= -.50608186E+03 d E =-.504934E-03 curvature: -0.47 expect dE=-0.783E-03 dE for cont linesearch -0.220E-06 trial: gam= 1.04340 g(F)= 0.161E-02 g(S)= 0.591E-04 ort = 0.336E-04 (trialstep = 0.126E+00) search vector abs. value= 0.436E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506082046362E+03 -0.18788E-03 -0.79510E-03 3200 0.215E-01 0.348E-02 DAV: 2 -0.506082055437E+03 -0.90757E-05 -0.14157E-04 4000 0.289E-02 0.141E-02 DAV: 3 -0.506082053380E+03 0.20576E-05 -0.46193E-06 2240 0.614E-03 36 F= -.50608205E+03 E0= -.50608205E+03 d E =-.195878E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000196 1 .order -0.000201 -0.000215 -0.000188 step: 0.5033(harm= 1.0166) dis= 0.00101 next Energy= -506.082725 (dE=-0.868E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506082410610E+03 -0.35517E-03 -0.71798E-02 3136 0.646E-01 0.102E-01 DAV: 2 -0.506082497769E+03 -0.87159E-04 -0.12907E-03 4000 0.864E-02 0.400E-02 DAV: 3 -0.506082481325E+03 0.16444E-04 -0.40796E-05 3968 0.177E-02 0.208E-02 DAV: 4 -0.506082476860E+03 0.44655E-05 -0.17542E-05 2400 0.119E-02 37 F= -.50608248E+03 E0= -.50608248E+03 d E =-.619359E-03 curvature: -0.87 expect dE=-0.706E-03 dE for cont linesearch -0.114E-03 ZBRENT: increasing intervall opt : 1.2582 next Energy= -506.082488 (dE=-0.631E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506082269882E+03 0.21144E-03 -0.28882E-01 3136 0.130E+00 0.205E-01 DAV: 2 -0.506082633848E+03 -0.36397E-03 -0.52750E-03 4000 0.174E-01 0.792E-02 DAV: 3 -0.506082570215E+03 0.63633E-04 -0.15968E-04 4032 0.351E-02 0.411E-02 DAV: 4 -0.506082554292E+03 0.15923E-04 -0.76773E-05 3840 0.237E-02 0.137E-02 DAV: 5 -0.506082553316E+03 0.97592E-06 -0.82774E-06 2240 0.105E-02 38 F= -.50608255E+03 E0= -.50608255E+03 d E =-.695815E-03 curvature: -0.09 expect dE=-0.287E-03 dE for cont linesearch -0.707E-05 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9272 next Energy= -506.082651 (dE=-0.793E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506082597599E+03 -0.43307E-04 -0.55475E-02 3136 0.568E-01 0.869E-02 DAV: 2 -0.506082664020E+03 -0.66421E-04 -0.10045E-03 4000 0.765E-02 0.347E-02 DAV: 3 -0.506082652463E+03 0.11557E-04 -0.32571E-05 3872 0.155E-02 0.189E-02 DAV: 4 -0.506082649422E+03 0.30413E-05 -0.13676E-05 2304 0.107E-02 39 F= -.50608265E+03 E0= -.50608265E+03 d E =-.791920E-03 curvature: -1.22 expect dE=-0.199E-02 dE for cont linesearch -0.747E-06 trial: gam= 0.97216 g(F)= 0.151E-02 g(S)= 0.113E-03 ort = 0.516E-04 (trialstep = 0.213E+00) search vector abs. value= 0.584E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506082906006E+03 -0.25354E-03 -0.25148E-02 3136 0.384E-01 0.652E-02 DAV: 2 -0.506082937829E+03 -0.31824E-04 -0.49185E-04 4032 0.520E-02 0.382E-02 DAV: 3 -0.506082930729E+03 0.71008E-05 -0.24780E-05 3392 0.135E-02 40 F= -.50608293E+03 E0= -.50608293E+03 d E =-.281307E-03 trial-energy change: -0.000281 1 .order -0.000283 -0.000357 -0.000210 step: 0.5161(harm= 0.5161) dis= 0.00114 next Energy= -506.083082 (dE=-0.432E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506083057654E+03 -0.11982E-03 -0.50328E-02 3136 0.542E-01 0.936E-02 DAV: 2 -0.506083119606E+03 -0.61952E-04 -0.96482E-04 4032 0.731E-02 0.551E-02 DAV: 3 -0.506083105909E+03 0.13697E-04 -0.50138E-05 3840 0.192E-02 0.254E-02 DAV: 4 -0.506083104130E+03 0.17788E-05 -0.98209E-06 2240 0.874E-03 41 F= -.50608310E+03 E0= -.50608310E+03 d E =-.454709E-03 curvature: -0.90 expect dE=-0.977E-03 dE for cont linesearch -0.239E-05 trial: gam= 0.59840 g(F)= 0.106E-02 g(S)= 0.287E-04 ort = 0.124E-03 (trialstep = 0.274E+00) search vector abs. value= 0.333E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506083367851E+03 -0.26194E-03 -0.26067E-02 3136 0.391E-01 0.659E-02 DAV: 2 -0.506083384277E+03 -0.16426E-04 -0.50068E-04 3968 0.536E-02 0.305E-02 DAV: 3 -0.506083378229E+03 0.60488E-05 -0.23565E-05 3104 0.121E-02 42 F= -.50608338E+03 E0= -.50608338E+03 d E =-.274098E-03 trial-energy change: -0.000274 1 .order -0.000273 -0.000318 -0.000227 step: 0.9651(harm= 0.9651) dis= 0.00179 next Energy= -506.083664 (dE=-0.560E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506083634555E+03 -0.25028E-03 -0.16563E-01 3136 0.987E-01 0.170E-01 DAV: 2 -0.506083727641E+03 -0.93086E-04 -0.31406E-03 3968 0.135E-01 0.790E-02 DAV: 3 -0.506083689173E+03 0.38467E-04 -0.16232E-04 3872 0.312E-02 0.376E-02 DAV: 4 -0.506083684227E+03 0.49463E-05 -0.30114E-05 3744 0.156E-02 43 F= -.50608368E+03 E0= -.50608368E+03 d E =-.580097E-03 curvature: -1.38 expect dE=-0.182E-02 dE for cont linesearch -0.556E-07 trial: gam= 1.35933 g(F)= 0.128E-02 g(S)= 0.349E-04 ort =-0.116E-04 (trialstep = 0.184E+00) search vector abs. value= 0.743E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506083881691E+03 -0.19252E-03 -0.25057E-02 3136 0.384E-01 0.680E-02 DAV: 2 -0.506083905459E+03 -0.23768E-04 -0.51097E-04 3904 0.532E-02 0.323E-02 DAV: 3 -0.506083899613E+03 0.58459E-05 -0.12904E-05 2752 0.103E-02 44 F= -.50608390E+03 E0= -.50608390E+03 d E =-.215386E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000215 1 .order -0.000213 -0.000240 -0.000186 step: 0.7378(harm= 0.8251) dis= 0.00240 next Energy= -506.084221 (dE=-0.537E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506083980572E+03 -0.75113E-04 -0.22442E-01 3136 0.115E+00 0.199E-01 DAV: 2 -0.506084170476E+03 -0.18990E-03 -0.45182E-03 3872 0.159E-01 0.967E-02 DAV: 3 -0.506084117218E+03 0.53258E-04 -0.13095E-04 4000 0.307E-02 0.466E-02 DAV: 4 -0.506084108795E+03 0.84231E-05 -0.54149E-05 3904 0.203E-02 45 F= -.50608411E+03 E0= -.50608411E+03 d E =-.424568E-03 curvature: -2.31 expect dE=-0.244E-02 dE for cont linesearch -0.300E-04 ZBRENT: interpolating opt : 0.6077 next Energy= -506.084129 (dE=-0.445E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506084113698E+03 0.35201E-05 -0.12436E-02 3200 0.271E-01 0.431E-02 DAV: 2 -0.506084123114E+03 -0.94161E-05 -0.25321E-04 3872 0.379E-02 0.211E-02 DAV: 3 -0.506084119981E+03 0.31325E-05 -0.71689E-06 2528 0.743E-03 46 F= -.50608412E+03 E0= -.50608412E+03 d E =-.435754E-03 curvature: -1.56 expect dE=-0.103E-02 dE for cont linesearch -0.553E-06 trial: gam= 0.44386 g(F)= 0.632E-03 g(S)= 0.316E-04 ort = 0.514E-04 (trialstep = 0.269E+00) search vector abs. value= 0.217E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506084251418E+03 -0.12830E-03 -0.14084E-02 3136 0.292E-01 0.624E-02 DAV: 2 -0.506084271256E+03 -0.19837E-04 -0.31610E-04 4000 0.424E-02 0.307E-02 DAV: 3 -0.506084266786E+03 0.44697E-05 -0.98418E-06 2560 0.961E-03 47 F= -.50608427E+03 E0= -.50608427E+03 d E =-.146805E-03 trial-energy change: -0.000147 1 .order -0.000149 -0.000185 -0.000113 step: 0.6922(harm= 0.6922) dis= 0.00121 next Energy= -506.084358 (dE=-0.238E-03) reached required accuracy - stopping structural energy minimisation