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 : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.462744587211E+04 0.46274E+04 -0.31940E+05 4256 0.174E+03 DAV: 2 -0.335177759619E+03 -0.49626E+04 -0.48459E+04 5184 0.383E+02 DAV: 3 -0.743431293933E+03 -0.40825E+03 -0.40655E+03 5504 0.116E+02 DAV: 4 -0.753318067689E+03 -0.98868E+01 -0.98582E+01 5792 0.170E+01 DAV: 5 -0.753848141215E+03 -0.53007E+00 -0.52987E+00 6944 0.280E+00 0.127E+02 DAV: 6 -0.676862698439E+03 0.76985E+02 -0.32309E+02 5056 0.293E+01 0.682E+01 DAV: 7 -0.677227272937E+03 -0.36457E+00 -0.20855E+01 5248 0.757E+00 0.162E+01 DAV: 8 -0.677142306245E+03 0.84967E-01 -0.11656E+00 5664 0.213E+00 0.380E+00 DAV: 9 -0.677177627597E+03 -0.35321E-01 -0.17317E-01 5248 0.916E-01 0.992E-01 DAV: 10 -0.677195683284E+03 -0.18056E-01 -0.40999E-02 5728 0.445E-01 0.486E-01 DAV: 11 -0.677198485522E+03 -0.28022E-02 -0.74295E-03 5344 0.198E-01 0.207E-01 DAV: 12 -0.677199210890E+03 -0.72537E-03 -0.29910E-03 4928 0.134E-01 0.831E-02 DAV: 13 -0.677199209179E+03 0.17105E-05 -0.10629E-03 5280 0.788E-02 0.537E-02 DAV: 14 -0.677199191789E+03 0.17391E-04 -0.31946E-04 5408 0.412E-02 0.269E-02 DAV: 15 -0.677199179528E+03 0.12260E-04 -0.65997E-05 5664 0.226E-02 0.122E-02 DAV: 16 -0.677199177254E+03 0.22745E-05 -0.16848E-05 3872 0.101E-02 1 F= -.68959662E+03 E0= -.68959662E+03 d E =-.689597E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.229E-02 g(S)= 0.119E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.241E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677196420692E+03 0.27588E-02 -0.41545E-01 4608 0.124E+00 0.469E-01 DAV: 2 -0.677197069831E+03 -0.64914E-03 -0.12651E-02 5376 0.209E-01 0.185E-01 DAV: 3 -0.677196870802E+03 0.19903E-03 -0.66702E-04 5376 0.538E-02 0.920E-02 DAV: 4 -0.677196822710E+03 0.48092E-04 -0.23004E-04 5280 0.328E-02 0.364E-02 DAV: 5 -0.677196819745E+03 0.29645E-05 -0.36572E-05 5152 0.162E-02 2 F= -.68959623E+03 E0= -.68959623E+03 d E =0.396685E-03 trial-energy change: 0.000397 1 .order 0.000374 -0.002413 0.003160 step: 0.4329(harm= 0.4329) dis= 0.00066 next Energy= -689.597146 (dE=-0.522E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677198731924E+03 -0.19092E-02 -0.13351E-01 4608 0.705E-01 0.262E-01 DAV: 2 -0.677198928120E+03 -0.19620E-03 -0.40021E-03 5376 0.119E-01 0.104E-01 DAV: 3 -0.677198864247E+03 0.63873E-04 -0.23242E-04 5376 0.316E-02 0.507E-02 DAV: 4 -0.677198847132E+03 0.17115E-04 -0.74588E-05 5248 0.186E-02 0.201E-02 DAV: 5 -0.677198844753E+03 0.23792E-05 -0.91636E-06 3264 0.875E-03 3 F= -.68959714E+03 E0= -.68959714E+03 d E =-.517362E-03 curvature: -0.22 expect dE=-0.311E-03 dE for cont linesearch -0.718E-08 trial: gam= 0.59921 g(F)= 0.136E-02 g(S)= 0.791E-04 ort =-0.895E-05 (trialstep = 0.887E+00) search vector abs. value= 0.229E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677195606953E+03 0.32402E-02 -0.24115E-01 4608 0.955E-01 0.310E-01 DAV: 2 -0.677195642658E+03 -0.35705E-04 -0.60777E-03 5376 0.152E-01 0.111E-01 DAV: 3 -0.677195543168E+03 0.99490E-04 -0.41244E-04 5376 0.395E-02 0.599E-02 DAV: 4 -0.677195512814E+03 0.30355E-04 -0.13938E-04 5056 0.247E-02 0.255E-02 DAV: 5 -0.677195509100E+03 0.37136E-05 -0.14667E-05 3712 0.124E-02 4 F= -.68959747E+03 E0= -.68959747E+03 d E =-.323699E-03 trial-energy change: -0.000324 1 .order -0.000367 -0.001269 0.000536 step: 0.5955(harm= 0.6234) dis= 0.00075 next Energy= -689.597555 (dE=-0.413E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677196819667E+03 -0.13069E-02 -0.26150E-02 4608 0.314E-01 0.994E-02 DAV: 2 -0.677196821585E+03 -0.19181E-05 -0.64773E-04 5376 0.503E-02 0.362E-02 DAV: 3 -0.677196812122E+03 0.94622E-05 -0.51948E-05 5248 0.139E-02 5 F= -.68959757E+03 E0= -.68959757E+03 d E =-.425973E-03 curvature: -0.49 expect dE=-0.413E-03 dE for cont linesearch -0.301E-08 trial: gam= 0.58112 g(F)= 0.801E-03 g(S)= 0.361E-04 ort =-0.374E-05 (trialstep = 0.828E+00) search vector abs. value= 0.161E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677193504628E+03 0.33170E-02 -0.11095E-01 4608 0.633E-01 0.206E-01 DAV: 2 -0.677193585743E+03 -0.81115E-04 -0.29853E-03 5376 0.101E-01 0.938E-02 DAV: 3 -0.677193540678E+03 0.45064E-04 -0.16264E-04 5184 0.263E-02 0.497E-02 DAV: 4 -0.677193535284E+03 0.53945E-05 -0.39994E-05 5376 0.134E-02 6 F= -.68959784E+03 E0= -.68959784E+03 d E =-.270708E-03 trial-energy change: -0.000271 1 .order -0.000288 -0.000692 0.000116 step: 0.7094(harm= 0.7094) dis= 0.00088 next Energy= -689.597864 (dE=-0.296E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677194056529E+03 -0.51585E-03 -0.23090E-03 4608 0.915E-02 0.297E-02 DAV: 2 -0.677194058989E+03 -0.24607E-05 -0.63794E-05 5216 0.149E-02 7 F= -.68959785E+03 E0= -.68959785E+03 d E =-.284882E-03 curvature: -0.68 expect dE=-0.861E-03 dE for cont linesearch -0.507E-07 trial: gam= 1.53702 g(F)= 0.118E-02 g(S)= 0.807E-04 ort =-0.109E-04 (trialstep = 0.257E+00) search vector abs. value= 0.503E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677193430267E+03 0.62626E-03 -0.31083E-02 4608 0.324E-01 0.601E-02 DAV: 2 -0.677193474855E+03 -0.44588E-04 -0.69887E-04 5088 0.477E-02 0.255E-02 DAV: 3 -0.677193467775E+03 0.70802E-05 -0.15471E-05 3744 0.863E-03 8 F= -.68959814E+03 E0= -.68959814E+03 d E =-.291849E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000292 1 .order -0.000299 -0.000320 -0.000277 step: 1.0293(harm= 1.9194) dis= 0.00260 next Energy= -689.599047 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677191080204E+03 0.23947E-02 -0.27682E-01 4480 0.966E-01 0.187E-01 DAV: 2 -0.677191451411E+03 -0.37121E-03 -0.60270E-03 5088 0.140E-01 0.851E-02 DAV: 3 -0.677191386772E+03 0.64639E-04 -0.15987E-04 5504 0.264E-02 0.489E-02 DAV: 4 -0.677191373003E+03 0.13769E-04 -0.73972E-05 5216 0.179E-02 0.137E-02 DAV: 5 -0.677191376087E+03 -0.30839E-05 -0.10579E-05 3360 0.701E-03 9 F= -.68959870E+03 E0= -.68959870E+03 d E =-.846400E-03 curvature: -2.76 expect dE=-0.410E-02 dE for cont linesearch -0.880E-04 ZBRENT: increasing intervall opt : 2.5733 next Energy= -689.598270 (dE=-0.418E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677184498500E+03 0.68745E-02 -0.11148E+00 4416 0.194E+00 0.373E-01 DAV: 2 -0.677186059604E+03 -0.15611E-02 -0.24771E-02 5056 0.284E-01 0.167E-01 DAV: 3 -0.677185804081E+03 0.25552E-03 -0.61952E-04 5504 0.521E-02 0.971E-02 DAV: 4 -0.677185742455E+03 0.61625E-04 -0.30173E-04 5216 0.360E-02 0.267E-02 DAV: 5 -0.677185751436E+03 -0.89808E-05 -0.50461E-05 5472 0.141E-02 10 F= -.68959835E+03 E0= -.68959835E+03 d E =-.500679E-03 curvature: 13.46 expect dE= 0.121E+00 dE for cont linesearch 0.196E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.5214 next Energy= -689.598797 (dE=-0.945E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677189246463E+03 -0.35040E-02 -0.51644E-01 4416 0.132E+00 0.249E-01 DAV: 2 -0.677189951341E+03 -0.70488E-03 -0.11309E-02 5056 0.193E-01 0.115E-01 DAV: 3 -0.677189828672E+03 0.12267E-03 -0.30040E-04 5504 0.362E-02 0.673E-02 DAV: 4 -0.677189794212E+03 0.34460E-04 -0.13668E-04 5216 0.244E-02 0.194E-02 DAV: 5 -0.677189793793E+03 0.41826E-06 -0.22334E-05 4352 0.969E-03 11 F= -.68959880E+03 E0= -.68959880E+03 d E =-.948413E-03 curvature: -0.68 expect dE=-0.199E-02 dE for cont linesearch -0.244E-06 trial: gam= 2.28909 g(F)= 0.278E-02 g(S)= 0.163E-03 ort = 0.426E-04 (trialstep = 0.870E-01) search vector abs. value= 0.295E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677189636236E+03 0.15798E-03 -0.18444E-02 4608 0.249E-01 0.432E-02 DAV: 2 -0.677189664519E+03 -0.28284E-04 -0.40790E-04 5088 0.373E-02 0.265E-02 DAV: 3 -0.677189660377E+03 0.41427E-05 -0.86982E-06 3616 0.666E-03 12 F= -.68959904E+03 E0= -.68959904E+03 d E =-.236978E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000237 1 .order -0.000244 -0.000264 -0.000225 step: 0.3480(harm= 0.5787) dis= 0.00227 next Energy= -689.599680 (dE=-0.879E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677188781626E+03 0.88289E-03 -0.16578E-01 4480 0.746E-01 0.130E-01 DAV: 2 -0.677189058068E+03 -0.27644E-03 -0.37037E-03 5056 0.112E-01 0.792E-02 DAV: 3 -0.677189029398E+03 0.28670E-04 -0.82471E-05 5536 0.192E-02 0.476E-02 DAV: 4 -0.677189019141E+03 0.10257E-04 -0.54138E-05 5216 0.157E-02 0.128E-02 DAV: 5 -0.677189019921E+03 -0.78051E-06 -0.89659E-06 3264 0.768E-03 13 F= -.68959951E+03 E0= -.68959951E+03 d E =-.705431E-03 curvature: -2.19 expect dE=-0.249E-02 dE for cont linesearch -0.869E-04 ZBRENT: increasing intervall opt : 0.8700 next Energy= -689.599288 (dE=-0.488E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677185641580E+03 0.33776E-02 -0.66797E-01 4288 0.150E+00 0.259E-01 DAV: 2 -0.677186810949E+03 -0.11694E-02 -0.15268E-02 5056 0.226E-01 0.155E-01 DAV: 3 -0.677186696898E+03 0.11405E-03 -0.31336E-04 5536 0.376E-02 0.939E-02 DAV: 4 -0.677186652134E+03 0.44764E-04 -0.21890E-04 5216 0.313E-02 0.250E-02 DAV: 5 -0.677186654465E+03 -0.23311E-05 -0.42228E-05 5184 0.152E-02 14 F= -.68959935E+03 E0= -.68959935E+03 d E =-.548053E-03 curvature: 5.49 expect dE= 0.327E-01 dE for cont linesearch 0.541E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5506 next Energy= -689.599616 (dE=-0.815E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677187915873E+03 -0.12637E-02 -0.24993E-01 4352 0.916E-01 0.156E-01 DAV: 2 -0.677188342008E+03 -0.42614E-03 -0.55993E-03 5056 0.137E-01 0.954E-02 DAV: 3 -0.677188296403E+03 0.45605E-04 -0.12507E-04 5568 0.237E-02 0.577E-02 DAV: 4 -0.677188276781E+03 0.19622E-04 -0.82933E-05 5216 0.192E-02 0.157E-02 DAV: 5 -0.677188275783E+03 0.99795E-06 -0.13682E-05 3616 0.905E-03 15 F= -.68959962E+03 E0= -.68959962E+03 d E =-.820105E-03 curvature: -1.11 expect dE=-0.216E-02 dE for cont linesearch -0.151E-06 trial: gam= 0.69266 g(F)= 0.189E-02 g(S)= 0.575E-04 ort = 0.632E-04 (trialstep = 0.180E+00) search vector abs. value= 0.162E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677188508330E+03 -0.23155E-03 -0.39382E-02 4480 0.356E-01 0.702E-02 DAV: 2 -0.677188583776E+03 -0.75446E-04 -0.89945E-04 5056 0.543E-02 0.414E-02 DAV: 3 -0.677188576478E+03 0.72987E-05 -0.17671E-05 4032 0.926E-03 16 F= -.68959994E+03 E0= -.68959994E+03 d E =-.315536E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000316 1 .order -0.000319 -0.000358 -0.000281 step: 0.7189(harm= 0.8372) dis= 0.00374 next Energy= -689.600454 (dE=-0.833E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677188388258E+03 0.19552E-03 -0.35197E-01 4288 0.106E+00 0.216E-01 DAV: 2 -0.677189072331E+03 -0.68407E-03 -0.80185E-03 5056 0.162E-01 0.125E-01 DAV: 3 -0.677189018611E+03 0.53720E-04 -0.16662E-04 5504 0.272E-02 0.736E-02 DAV: 4 -0.677189004113E+03 0.14497E-04 -0.11741E-04 5216 0.223E-02 0.159E-02 DAV: 5 -0.677189004961E+03 -0.84803E-06 -0.17455E-05 4288 0.962E-03 17 F= -.68960041E+03 E0= -.68960041E+03 d E =-.785339E-03 curvature: -3.29 expect dE=-0.100E-01 dE for cont linesearch -0.736E-05 trial: gam= 1.44770 g(F)= 0.299E-02 g(S)= 0.590E-04 ort = 0.190E-03 (trialstep = 0.124E+00) search vector abs. value= 0.375E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677189450028E+03 -0.44592E-03 -0.42844E-02 4544 0.369E-01 0.653E-02 DAV: 2 -0.677189536795E+03 -0.86767E-04 -0.96772E-04 4992 0.547E-02 0.294E-02 DAV: 3 -0.677189531547E+03 0.52478E-05 -0.14914E-05 4288 0.837E-03 18 F= -.68960080E+03 E0= -.68960080E+03 d E =-.394969E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000395 1 .order -0.000393 -0.000412 -0.000374 step: 0.4962(harm= 1.3512) dis= 0.00394 next Energy= -689.602651 (dE=-0.224E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677190155039E+03 -0.61824E-03 -0.38176E-01 4224 0.110E+00 0.194E-01 DAV: 2 -0.677190884875E+03 -0.72984E-03 -0.82972E-03 4992 0.161E-01 0.904E-02 DAV: 3 -0.677190835006E+03 0.49869E-04 -0.15091E-04 5568 0.256E-02 0.544E-02 DAV: 4 -0.677190819358E+03 0.15648E-04 -0.13331E-04 5216 0.244E-02 0.128E-02 DAV: 5 -0.677190819757E+03 -0.39943E-06 -0.21930E-05 4320 0.989E-03 19 F= -.68960169E+03 E0= -.68960169E+03 d E =-.128426E-02 curvature: -3.92 expect dE=-0.527E-02 dE for cont linesearch -0.330E-03 ZBRENT: increasing intervall opt : 1.2404 next Energy= -689.602086 (dE=-0.168E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677189391376E+03 0.14280E-02 -0.15397E+00 4224 0.221E+00 0.390E-01 DAV: 2 -0.677192415997E+03 -0.30246E-02 -0.34168E-02 4992 0.327E-01 0.181E-01 DAV: 3 -0.677192204646E+03 0.21135E-03 -0.58585E-04 5568 0.507E-02 0.110E-01 DAV: 4 -0.677192137579E+03 0.67067E-04 -0.56733E-04 5216 0.498E-02 0.252E-02 DAV: 5 -0.677192139830E+03 -0.22511E-05 -0.95766E-05 5184 0.202E-02 20 F= -.68960219E+03 E0= -.68960219E+03 d E =-.178802E-02 curvature: -4.72 expect dE=-0.292E-01 dE for cont linesearch -0.335E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0726 next Energy= -689.602237 (dE=-0.183E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677191863918E+03 0.27366E-03 -0.77925E-02 4288 0.497E-01 0.824E-02 DAV: 2 -0.677192003617E+03 -0.13970E-03 -0.16469E-03 4992 0.725E-02 0.420E-02 DAV: 3 -0.677191990059E+03 0.13558E-04 -0.31312E-05 4992 0.117E-02 0.257E-02 DAV: 4 -0.677191984958E+03 0.51014E-05 -0.30719E-05 5120 0.115E-02 21 F= -.68960223E+03 E0= -.68960223E+03 d E =-.181946E-02 curvature: -6.09 expect dE=-0.266E-01 dE for cont linesearch -0.576E-05 trial: gam= 1.71573 g(F)= 0.422E-02 g(S)= 0.139E-03 ort = 0.188E-03 (trialstep = 0.102E+00) search vector abs. value= 0.115E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677192564742E+03 -0.57468E-03 -0.83123E-02 4352 0.512E-01 0.847E-02 DAV: 2 -0.677192729482E+03 -0.16474E-03 -0.18633E-03 4992 0.768E-02 0.490E-02 DAV: 3 -0.677192718427E+03 0.11055E-04 -0.30538E-05 5088 0.118E-02 0.298E-02 DAV: 4 -0.677192714235E+03 0.41919E-05 -0.31224E-05 5024 0.111E-02 22 F= -.68960263E+03 E0= -.68960263E+03 d E =-.402124E-03 trial-energy change: -0.000402 1 .order -0.000395 -0.000478 -0.000313 step: 0.2957(harm= 0.2957) dis= 0.00391 next Energy= -689.602918 (dE=-0.692E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677193236759E+03 -0.51833E-03 -0.30137E-01 4224 0.974E-01 0.165E-01 DAV: 2 -0.677193838702E+03 -0.60194E-03 -0.68625E-03 4992 0.148E-01 0.940E-02 DAV: 3 -0.677193803697E+03 0.35005E-04 -0.11895E-04 5568 0.232E-02 0.566E-02 DAV: 4 -0.677193792140E+03 0.11556E-04 -0.10369E-04 5216 0.206E-02 0.151E-02 DAV: 5 -0.677193791876E+03 0.26455E-06 -0.15239E-05 4224 0.954E-03 23 F= -.68960308E+03 E0= -.68960308E+03 d E =-.854566E-03 curvature: -3.64 expect dE=-0.489E-02 dE for cont linesearch -0.466E-04 ZBRENT: increasing intervall opt : 0.6831 next Energy= -689.602833 (dE=-0.607E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677192543835E+03 0.12483E-02 -0.12041E+00 4224 0.195E+00 0.328E-01 DAV: 2 -0.677194954097E+03 -0.24103E-02 -0.27376E-02 4992 0.294E-01 0.186E-01 DAV: 3 -0.677194810907E+03 0.14319E-03 -0.46447E-04 5568 0.458E-02 0.112E-01 DAV: 4 -0.677194763497E+03 0.47410E-04 -0.41146E-04 5216 0.408E-02 0.295E-02 DAV: 5 -0.677194764504E+03 -0.10066E-05 -0.65819E-05 5248 0.188E-02 24 F= -.68960279E+03 E0= -.68960279E+03 d E =-.562119E-03 curvature: 19.35 expect dE= 0.113E+00 dE for cont linesearch 0.136E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4115 next Energy= -689.603150 (dE=-0.925E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677193201293E+03 0.15622E-02 -0.59155E-01 4224 0.136E+00 0.225E-01 DAV: 2 -0.677194348504E+03 -0.11472E-02 -0.13273E-02 4992 0.206E-01 0.132E-01 DAV: 3 -0.677194271304E+03 0.77200E-04 -0.23478E-04 5568 0.324E-02 0.807E-02 DAV: 4 -0.677194244699E+03 0.26605E-04 -0.21077E-04 5216 0.295E-02 0.214E-02 DAV: 5 -0.677194246676E+03 -0.19767E-05 -0.32945E-05 4576 0.133E-02 25 F= -.68960316E+03 E0= -.68960316E+03 d E =-.933550E-03 curvature: -1.00 expect dE=-0.167E-02 dE for cont linesearch -0.819E-07 trial: gam= 0.30939 g(F)= 0.154E-02 g(S)= 0.133E-03 ort = 0.972E-04 (trialstep = 0.164E+00) search vector abs. value= 0.128E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677195082762E+03 -0.83806E-03 -0.20616E-02 4416 0.254E-01 0.470E-02 DAV: 2 -0.677195116292E+03 -0.33530E-04 -0.44874E-04 5056 0.377E-02 0.258E-02 DAV: 3 -0.677195112691E+03 0.36008E-05 -0.10450E-05 3872 0.709E-03 26 F= -.68960341E+03 E0= -.68960341E+03 d E =-.254750E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000255 1 .order -0.000251 -0.000279 -0.000223 step: 0.6554(harm= 0.8108) dis= 0.00288 next Energy= -689.603849 (dE=-0.690E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677197086135E+03 -0.19698E-02 -0.18447E-01 4224 0.759E-01 0.144E-01 DAV: 2 -0.677197398966E+03 -0.31283E-03 -0.40827E-03 5024 0.113E-01 0.748E-02 DAV: 3 -0.677197376665E+03 0.22302E-04 -0.10107E-04 5504 0.213E-02 0.450E-02 DAV: 4 -0.677197371294E+03 0.53704E-05 -0.53197E-05 5216 0.152E-02 27 F= -.68960384E+03 E0= -.68960384E+03 d E =-.677018E-03 curvature: -2.87 expect dE=-0.514E-02 dE for cont linesearch -0.112E-04 trial: gam= 0.88175 g(F)= 0.171E-02 g(S)= 0.823E-04 ort = 0.223E-03 (trialstep = 0.262E+00) search vector abs. value= 0.121E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677198667271E+03 -0.12906E-02 -0.55738E-02 4288 0.416E-01 0.770E-02 DAV: 2 -0.677198758501E+03 -0.91230E-04 -0.12178E-03 4992 0.621E-02 0.377E-02 DAV: 3 -0.677198749653E+03 0.88483E-05 -0.30989E-05 5248 0.127E-02 28 F= -.68960431E+03 E0= -.68960431E+03 d E =-.474400E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000474 1 .order -0.000467 -0.000522 -0.000411 step: 1.0487(harm= 1.2378) dis= 0.00457 next Energy= -689.605068 (dE=-0.123E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677201388588E+03 -0.26301E-02 -0.49738E-01 4224 0.124E+00 0.227E-01 DAV: 2 -0.677202169391E+03 -0.78080E-03 -0.10547E-02 5056 0.183E-01 0.114E-01 DAV: 3 -0.677202084970E+03 0.84421E-04 -0.28631E-04 5504 0.376E-02 0.679E-02 DAV: 4 -0.677202056935E+03 0.28034E-04 -0.16778E-04 5216 0.285E-02 0.191E-02 DAV: 5 -0.677202055599E+03 0.13367E-05 -0.29081E-05 4992 0.131E-02 29 F= -.68960490E+03 E0= -.68960490E+03 d E =-.106135E-02 curvature: -3.63 expect dE=-0.126E-01 dE for cont linesearch -0.161E-05 trial: gam= 2.36481 g(F)= 0.332E-02 g(S)= 0.165E-03 ort =-0.733E-04 (trialstep = 0.717E-01) search vector abs. value= 0.709E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677202442803E+03 -0.38587E-03 -0.23133E-02 4480 0.266E-01 0.498E-02 DAV: 2 -0.677202486770E+03 -0.43967E-04 -0.50833E-04 4992 0.391E-02 0.234E-02 DAV: 3 -0.677202483161E+03 0.36088E-05 -0.88975E-06 4224 0.719E-03 30 F= -.68960512E+03 E0= -.68960512E+03 d E =-.218957E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000219 1 .order -0.000224 -0.000237 -0.000212 step: 0.2868(harm= 0.6666) dis= 0.00309 next Energy= -689.605999 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677203266014E+03 -0.77924E-03 -0.20587E-01 4224 0.793E-01 0.140E-01 DAV: 2 -0.677203632808E+03 -0.36679E-03 -0.42961E-03 4960 0.115E-01 0.692E-02 DAV: 3 -0.677203602747E+03 0.30062E-04 -0.86030E-05 5568 0.205E-02 0.415E-02 DAV: 4 -0.677203592833E+03 0.99132E-05 -0.68101E-05 5216 0.179E-02 31 F= -.68960560E+03 E0= -.68960560E+03 d E =-.699467E-03 curvature: -4.23 expect dE=-0.952E-02 dE for cont linesearch -0.107E-03 ZBRENT: increasing intervall opt : 0.7170 next Energy= -689.605482 (dE=-0.584E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677203641578E+03 -0.38832E-04 -0.83004E-01 4224 0.159E+00 0.284E-01 DAV: 2 -0.677205152796E+03 -0.15112E-02 -0.17635E-02 4960 0.232E-01 0.138E-01 DAV: 3 -0.677205030489E+03 0.12231E-03 -0.34818E-04 5568 0.414E-02 0.830E-02 DAV: 4 -0.677204991204E+03 0.39285E-04 -0.27744E-04 5216 0.360E-02 0.206E-02 DAV: 5 -0.677204993344E+03 -0.21402E-05 -0.48521E-05 5248 0.146E-02 32 F= -.68960572E+03 E0= -.68960572E+03 d E =-.826688E-03 curvature: 4.53 expect dE= 0.196E-01 dE for cont linesearch 0.664E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5313 next Energy= -689.605819 (dE=-0.921E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677204281000E+03 0.71020E-03 -0.15426E-01 4224 0.686E-01 0.117E-01 DAV: 2 -0.677204550293E+03 -0.26929E-03 -0.32075E-03 4896 0.993E-02 0.605E-02 DAV: 3 -0.677204524706E+03 0.25586E-04 -0.65593E-05 5568 0.177E-02 0.369E-02 DAV: 4 -0.677204516075E+03 0.86310E-05 -0.53962E-05 5216 0.152E-02 33 F= -.68960580E+03 E0= -.68960580E+03 d E =-.901566E-03 curvature: -6.46 expect dE=-0.184E-01 dE for cont linesearch -0.103E-04 trial: gam= 0.42504 g(F)= 0.246E-02 g(S)= 0.389E-03 ort = 0.336E-03 (trialstep = 0.164E+00) search vector abs. value= 0.159E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677204021945E+03 0.50276E-03 -0.26701E-02 4288 0.300E-01 0.836E-02 DAV: 2 -0.677204067065E+03 -0.45121E-04 -0.65721E-04 5088 0.474E-02 0.364E-02 DAV: 3 -0.677204059246E+03 0.78193E-05 -0.24021E-05 4896 0.108E-02 34 F= -.68960619E+03 E0= -.68960619E+03 d E =-.395647E-03 trial-energy change: -0.000396 1 .order -0.000404 -0.000490 -0.000319 step: 0.4684(harm= 0.4684) dis= 0.00238 next Energy= -689.606500 (dE=-0.701E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677202669780E+03 0.13973E-02 -0.92212E-02 4224 0.558E-01 0.156E-01 DAV: 2 -0.677202824560E+03 -0.15478E-03 -0.22337E-03 5088 0.870E-02 0.694E-02 DAV: 3 -0.677202800759E+03 0.23801E-04 -0.85430E-05 5504 0.205E-02 0.349E-02 DAV: 4 -0.677202798019E+03 0.27400E-05 -0.24712E-05 4896 0.108E-02 35 F= -.68960652E+03 E0= -.68960652E+03 d E =-.720715E-03 curvature: -1.25 expect dE=-0.243E-02 dE for cont linesearch -0.168E-05 trial: gam= 0.65087 g(F)= 0.188E-02 g(S)= 0.715E-04 ort = 0.147E-03 (trialstep = 0.225E+00) search vector abs. value= 0.890E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677201943311E+03 0.85745E-03 -0.32585E-02 4288 0.338E-01 0.698E-02 DAV: 2 -0.677201969555E+03 -0.26244E-04 -0.76233E-04 5152 0.528E-02 0.300E-02 DAV: 3 -0.677201961308E+03 0.82471E-05 -0.33703E-05 5312 0.123E-02 36 F= -.68960692E+03 E0= -.68960692E+03 d E =-.400070E-03 trial-energy change: -0.000400 1 .order -0.000401 -0.000460 -0.000343 step: 0.8873(harm= 0.8873) dis= 0.00295 next Energy= -689.607428 (dE=-0.908E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677198631531E+03 0.33380E-02 -0.28279E-01 4224 0.995E-01 0.205E-01 DAV: 2 -0.677198828735E+03 -0.19720E-03 -0.64932E-03 5152 0.155E-01 0.928E-02 DAV: 3 -0.677198749166E+03 0.79569E-04 -0.30733E-04 5600 0.371E-02 0.531E-02 DAV: 4 -0.677198729052E+03 0.20114E-04 -0.97744E-05 5280 0.213E-02 0.205E-02 DAV: 5 -0.677198729507E+03 -0.45525E-06 -0.13553E-05 3648 0.107E-02 37 F= -.68960733E+03 E0= -.68960733E+03 d E =-.814017E-03 curvature: -1.93 expect dE=-0.554E-02 dE for cont linesearch -0.804E-05 trial: gam= 1.70446 g(F)= 0.285E-02 g(S)= 0.179E-04 ort =-0.193E-03 (trialstep = 0.113E+00) search vector abs. value= 0.281E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677198018789E+03 0.71026E-03 -0.30786E-02 4416 0.318E-01 0.654E-02 DAV: 2 -0.677198063068E+03 -0.44279E-04 -0.72521E-04 5024 0.487E-02 0.296E-02 DAV: 3 -0.677198056199E+03 0.68694E-05 -0.15977E-05 3904 0.934E-03 38 F= -.68960759E+03 E0= -.68960759E+03 d E =-.256413E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000256 1 .order -0.000262 -0.000288 -0.000235 step: 0.4529(harm= 0.6191) dis= 0.00274 next Energy= -689.608121 (dE=-0.788E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677195358114E+03 0.27050E-02 -0.27489E-01 4224 0.950E-01 0.191E-01 DAV: 2 -0.677195716969E+03 -0.35886E-03 -0.63201E-03 5056 0.145E-01 0.877E-02 DAV: 3 -0.677195653582E+03 0.63387E-04 -0.17817E-04 5568 0.293E-02 0.510E-02 DAV: 4 -0.677195637984E+03 0.15598E-04 -0.88856E-05 5184 0.200E-02 0.160E-02 DAV: 5 -0.677195640977E+03 -0.29930E-05 -0.14211E-05 4000 0.812E-03 39 F= -.68960796E+03 E0= -.68960796E+03 d E =-.626171E-03 curvature: -3.05 expect dE=-0.562E-02 dE for cont linesearch -0.729E-05 trial: gam= 0.25303 g(F)= 0.179E-02 g(S)= 0.579E-04 ort = 0.259E-03 (trialstep = 0.181E+00) search vector abs. value= 0.377E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677195965489E+03 -0.32750E-03 -0.13526E-02 4416 0.220E-01 0.425E-02 DAV: 2 -0.677195987710E+03 -0.22221E-04 -0.33240E-04 5344 0.348E-02 0.215E-02 DAV: 3 -0.677195985370E+03 0.23399E-05 -0.11841E-05 3392 0.741E-03 40 F= -.68960826E+03 E0= -.68960826E+03 d E =-.303024E-03 trial-energy change: -0.000303 1 .order -0.000302 -0.000346 -0.000257 step: 0.7065(harm= 0.7065) dis= 0.00147 next Energy= -689.608635 (dE=-0.675E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677196290329E+03 -0.30262E-03 -0.11269E-01 4224 0.636E-01 0.122E-01 DAV: 2 -0.677196464585E+03 -0.17426E-03 -0.26903E-03 5376 0.993E-02 0.609E-02 DAV: 3 -0.677196441639E+03 0.22946E-04 -0.10722E-04 5568 0.213E-02 0.354E-02 DAV: 4 -0.677196433315E+03 0.83248E-05 -0.42778E-05 5056 0.135E-02 41 F= -.68960859E+03 E0= -.68960859E+03 d E =-.629222E-03 curvature: -0.70 expect dE=-0.159E-02 dE for cont linesearch -0.735E-05 trial: gam= 1.40307 g(F)= 0.218E-02 g(S)= 0.991E-04 ort =-0.199E-03 (trialstep = 0.118E+00) search vector abs. value= 0.915E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677197177487E+03 -0.73585E-03 -0.13613E-02 4480 0.223E-01 0.637E-02 DAV: 2 -0.677197196838E+03 -0.19351E-04 -0.33104E-04 5312 0.349E-02 0.186E-02 DAV: 3 -0.677197193843E+03 0.29946E-05 -0.11926E-05 3744 0.734E-03 42 F= -.68960881E+03 E0= -.68960881E+03 d E =-.217641E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000218 1 .order -0.000217 -0.000236 -0.000198 step: 0.4723(harm= 0.7374) dis= 0.00165 next Energy= -689.609326 (dE=-0.736E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677199029814E+03 -0.18330E-02 -0.12215E-01 4224 0.667E-01 0.185E-01 DAV: 2 -0.677199200646E+03 -0.17083E-03 -0.28633E-03 5248 0.102E-01 0.536E-02 DAV: 3 -0.677199174672E+03 0.25973E-04 -0.11875E-04 5536 0.216E-02 0.311E-02 DAV: 4 -0.677199166932E+03 0.77403E-05 -0.49430E-05 5088 0.151E-02 43 F= -.68960915E+03 E0= -.68960915E+03 d E =-.560960E-03 curvature: -1.38 expect dE=-0.158E-02 dE for cont linesearch -0.506E-05 trial: gam= 0.15850 g(F)= 0.108E-02 g(S)= 0.618E-04 ort = 0.183E-03 (trialstep = 0.189E+00) search vector abs. value= 0.143E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677199889206E+03 -0.71453E-03 -0.63026E-03 4416 0.152E-01 0.384E-02 DAV: 2 -0.677199897968E+03 -0.87618E-05 -0.17538E-04 5376 0.246E-02 0.212E-02 DAV: 3 -0.677199895232E+03 0.27356E-05 -0.69835E-06 3264 0.633E-03 44 F= -.68960933E+03 E0= -.68960933E+03 d E =-.181654E-03 trial-energy change: -0.000182 1 .order -0.000180 -0.000222 -0.000137 step: 0.4966(harm= 0.4966) dis= 0.00074 next Energy= -689.609442 (dE=-0.291E-03) reached required accuracy - stopping structural energy minimisation