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 0.480271449392E+04 0.48027E+04 -0.33147E+05 4224 0.184E+03 DAV: 2 -0.313884706989E+03 -0.51166E+04 -0.49898E+04 5184 0.393E+02 DAV: 3 -0.742735651311E+03 -0.42885E+03 -0.42704E+03 5504 0.119E+02 DAV: 4 -0.753512446004E+03 -0.10777E+02 -0.10743E+02 5792 0.177E+01 DAV: 5 -0.754029685922E+03 -0.51724E+00 -0.51702E+00 6976 0.291E+00 0.126E+02 DAV: 6 -0.677040649994E+03 0.76989E+02 -0.32294E+02 5088 0.293E+01 0.679E+01 DAV: 7 -0.677378790595E+03 -0.33814E+00 -0.20895E+01 5248 0.757E+00 0.163E+01 DAV: 8 -0.677291158486E+03 0.87632E-01 -0.11683E+00 5728 0.213E+00 0.377E+00 DAV: 9 -0.677325288800E+03 -0.34130E-01 -0.16835E-01 5248 0.909E-01 0.992E-01 DAV: 10 -0.677343454922E+03 -0.18166E-01 -0.40618E-02 5664 0.443E-01 0.483E-01 DAV: 11 -0.677346314359E+03 -0.28594E-02 -0.74747E-03 5344 0.199E-01 0.202E-01 DAV: 12 -0.677347025361E+03 -0.71100E-03 -0.29674E-03 4928 0.135E-01 0.819E-02 DAV: 13 -0.677347022370E+03 0.29908E-05 -0.10262E-03 5344 0.768E-02 0.539E-02 DAV: 14 -0.677347001648E+03 0.20722E-04 -0.29449E-04 5376 0.402E-02 0.270E-02 DAV: 15 -0.677346988760E+03 0.12888E-04 -0.64925E-05 5664 0.229E-02 0.122E-02 DAV: 16 -0.677346986748E+03 0.20126E-05 -0.17566E-05 3872 0.103E-02 1 F= -.68972542E+03 E0= -.68972542E+03 d E =-.689725E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.104E-02 g(S)= 0.945E-04 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.113E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677344012801E+03 0.29760E-02 -0.15656E-01 4608 0.759E-01 0.343E-01 DAV: 2 -0.677344115727E+03 -0.10293E-03 -0.43017E-03 5376 0.122E-01 0.157E-01 DAV: 3 -0.677344036373E+03 0.79354E-04 -0.27561E-04 5408 0.349E-02 0.691E-02 DAV: 4 -0.677344030998E+03 0.53751E-05 -0.81191E-05 5568 0.188E-02 2 F= -.68972586E+03 E0= -.68972586E+03 d E =-.440779E-03 trial-energy change: -0.000441 1 .order -0.000440 -0.001133 0.000254 step: 0.8171(harm= 0.8171) dis= 0.00085 next Energy= -689.725887 (dE=-0.463E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677344674779E+03 -0.63841E-03 -0.51231E-03 4608 0.138E-01 0.607E-02 DAV: 2 -0.677344677232E+03 -0.24534E-05 -0.13217E-04 5376 0.219E-02 0.284E-02 DAV: 3 -0.677344675280E+03 0.19521E-05 -0.99148E-06 3456 0.690E-03 3 F= -.68972589E+03 E0= -.68972589E+03 d E =-.463861E-03 curvature: -0.41 expect dE=-0.567E-03 dE for cont linesearch -0.381E-06 trial: gam= 1.19489 g(F)= 0.135E-02 g(S)= 0.334E-04 ort = 0.325E-04 (trialstep = 0.354E+00) search vector abs. value= 0.308E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677344007362E+03 0.66987E-03 -0.33358E-02 4608 0.340E-01 0.709E-02 DAV: 2 -0.677344037031E+03 -0.29670E-04 -0.84422E-04 5184 0.548E-02 0.358E-02 DAV: 3 -0.677344024717E+03 0.12315E-04 -0.29344E-05 5184 0.123E-02 0.182E-02 DAV: 4 -0.677344021267E+03 0.34495E-05 -0.14128E-05 3840 0.797E-03 4 F= -.68972628E+03 E0= -.68972628E+03 d E =-.396473E-03 trial-energy change: -0.000396 1 .order -0.000408 -0.000505 -0.000311 step: 0.9237(harm= 0.9237) dis= 0.00170 next Energy= -689.726547 (dE=-0.658E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677342531591E+03 0.14931E-02 -0.85858E-02 4608 0.546E-01 0.115E-01 DAV: 2 -0.677342607272E+03 -0.75681E-04 -0.21692E-03 5184 0.880E-02 0.579E-02 DAV: 3 -0.677342575956E+03 0.31315E-04 -0.77442E-05 5536 0.199E-02 0.297E-02 DAV: 4 -0.677342566801E+03 0.91557E-05 -0.38203E-05 4960 0.128E-02 5 F= -.68972652E+03 E0= -.68972652E+03 d E =-.628096E-03 curvature: -1.00 expect dE=-0.232E-02 dE for cont linesearch -0.491E-07 trial: gam= 1.73970 g(F)= 0.231E-02 g(S)= 0.118E-04 ort =-0.123E-04 (trialstep = 0.124E+00) search vector abs. value= 0.116E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677342329999E+03 0.24596E-03 -0.16744E-02 4608 0.241E-01 0.627E-02 DAV: 2 -0.677342353698E+03 -0.23699E-04 -0.40491E-04 5280 0.369E-02 0.354E-02 DAV: 3 -0.677342348690E+03 0.50082E-05 -0.98606E-06 3584 0.765E-03 6 F= -.68972678E+03 E0= -.68972678E+03 d E =-.261213E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000261 1 .order -0.000264 -0.000286 -0.000241 step: 0.4973(harm= 0.8031) dis= 0.00182 next Energy= -689.727439 (dE=-0.923E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677341182290E+03 0.11714E-02 -0.14953E-01 4544 0.722E-01 0.184E-01 DAV: 2 -0.677341389708E+03 -0.20742E-03 -0.35304E-03 5280 0.109E-01 0.105E-01 DAV: 3 -0.677341345991E+03 0.43717E-04 -0.97057E-05 5536 0.221E-02 0.598E-02 DAV: 4 -0.677341334735E+03 0.11256E-04 -0.78183E-05 5248 0.190E-02 0.119E-02 DAV: 5 -0.677341335627E+03 -0.89151E-06 -0.13793E-05 3872 0.846E-03 7 F= -.68972720E+03 E0= -.68972720E+03 d E =-.683260E-03 curvature: -1.62 expect dE=-0.206E-02 dE for cont linesearch -0.226E-04 ZBRENT: extrapolating opt : 0.5951 next Energy= -689.727219 (dE=-0.703E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677340967791E+03 0.36694E-03 -0.10378E-02 4608 0.190E-01 0.490E-02 DAV: 2 -0.677340983730E+03 -0.15939E-04 -0.25610E-04 5344 0.292E-02 0.271E-02 DAV: 3 -0.677340980563E+03 0.31667E-05 -0.55689E-06 3360 0.593E-03 8 F= -.68972722E+03 E0= -.68972722E+03 d E =-.703576E-03 curvature: -1.41 expect dE=-0.231E-02 dE for cont linesearch -0.123E-05 trial: gam= 0.63724 g(F)= 0.155E-02 g(S)= 0.876E-04 ort = 0.101E-03 (trialstep = 0.218E+00) search vector abs. value= 0.648E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677340726505E+03 0.25722E-03 -0.28751E-02 4544 0.315E-01 0.794E-02 DAV: 2 -0.677340770326E+03 -0.43821E-04 -0.66403E-04 5184 0.479E-02 0.289E-02 DAV: 3 -0.677340762887E+03 0.74391E-05 -0.22995E-05 4992 0.106E-02 9 F= -.68972755E+03 E0= -.68972755E+03 d E =-.325284E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000325 1 .order -0.000327 -0.000373 -0.000282 step: 0.8739(harm= 0.8948) dis= 0.00238 next Energy= -689.727983 (dE=-0.763E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677339258319E+03 0.15120E-02 -0.26028E-01 4480 0.947E-01 0.239E-01 DAV: 2 -0.677339659033E+03 -0.40071E-03 -0.60265E-03 5184 0.144E-01 0.895E-02 DAV: 3 -0.677339587133E+03 0.71900E-04 -0.21266E-04 5472 0.326E-02 0.466E-02 DAV: 4 -0.677339573428E+03 0.13705E-04 -0.77827E-05 5216 0.189E-02 0.162E-02 DAV: 5 -0.677339575288E+03 -0.18604E-05 -0.11328E-05 4128 0.771E-03 10 F= -.68972798E+03 E0= -.68972798E+03 d E =-.762237E-03 curvature: -1.70 expect dE=-0.495E-02 dE for cont linesearch -0.152E-05 trial: gam= 1.75398 g(F)= 0.281E-02 g(S)= 0.984E-04 ort = 0.761E-04 (trialstep = 0.980E-01) search vector abs. value= 0.231E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677339678549E+03 -0.10512E-03 -0.17986E-02 4544 0.248E-01 0.488E-02 DAV: 2 -0.677339709791E+03 -0.31242E-04 -0.39975E-04 5056 0.369E-02 0.228E-02 DAV: 3 -0.677339706567E+03 0.32235E-05 -0.90358E-06 3904 0.712E-03 11 F= -.68972826E+03 E0= -.68972826E+03 d E =-.277142E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000277 1 .order -0.000280 -0.000298 -0.000262 step: 0.3920(harm= 0.7930) dis= 0.00217 next Energy= -689.729189 (dE=-0.121E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677339618202E+03 0.91589E-04 -0.16035E-01 4480 0.741E-01 0.145E-01 DAV: 2 -0.677339874622E+03 -0.25642E-03 -0.34619E-03 5152 0.109E-01 0.706E-02 DAV: 3 -0.677339842195E+03 0.32427E-04 -0.97114E-05 5536 0.219E-02 0.413E-02 DAV: 4 -0.677339832111E+03 0.10084E-04 -0.57405E-05 5216 0.166E-02 0.119E-02 DAV: 5 -0.677339831830E+03 0.28121E-06 -0.92848E-06 3648 0.825E-03 12 F= -.68972882E+03 E0= -.68972882E+03 d E =-.837650E-03 curvature: -2.01 expect dE=-0.205E-02 dE for cont linesearch -0.132E-03 ZBRENT: increasing intervall opt : 0.9801 next Energy= -689.728701 (dE=-0.719E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677337999592E+03 0.18325E-02 -0.64592E-01 4416 0.149E+00 0.291E-01 DAV: 2 -0.677339069779E+03 -0.10702E-02 -0.14186E-02 5088 0.221E-01 0.140E-01 DAV: 3 -0.677338938136E+03 0.13164E-03 -0.38013E-04 5568 0.438E-02 0.818E-02 DAV: 4 -0.677338893975E+03 0.44162E-04 -0.23499E-04 5216 0.336E-02 0.234E-02 DAV: 5 -0.677338892466E+03 0.15088E-05 -0.42970E-05 5216 0.165E-02 13 F= -.68972874E+03 E0= -.68972874E+03 d E =-.757932E-03 curvature: 1.81 expect dE= 0.927E-02 dE for cont linesearch 0.171E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6595 next Energy= -689.728985 (dE=-0.100E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677339347829E+03 -0.45385E-03 -0.19188E-01 4480 0.811E-01 0.155E-01 DAV: 2 -0.677339656540E+03 -0.30871E-03 -0.41436E-03 5056 0.120E-01 0.778E-02 DAV: 3 -0.677339617025E+03 0.39515E-04 -0.11869E-04 5536 0.239E-02 0.462E-02 DAV: 4 -0.677339603400E+03 0.13625E-04 -0.71584E-05 5216 0.181E-02 0.134E-02 DAV: 5 -0.677339602365E+03 0.10352E-05 -0.10583E-05 3712 0.851E-03 14 F= -.68972898E+03 E0= -.68972898E+03 d E =-.100095E-02 curvature: -1.74 expect dE=-0.334E-02 dE for cont linesearch -0.274E-08 trial: gam= 0.74649 g(F)= 0.174E-02 g(S)= 0.176E-03 ort =-0.603E-05 (trialstep = 0.210E+00) search vector abs. value= 0.148E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677340189052E+03 -0.58565E-03 -0.50593E-02 4480 0.406E-01 0.756E-02 DAV: 2 -0.677340286582E+03 -0.97530E-04 -0.11354E-03 4992 0.610E-02 0.389E-02 DAV: 3 -0.677340277790E+03 0.87920E-05 -0.22628E-05 5184 0.109E-02 15 F= -.68972934E+03 E0= -.68972934E+03 d E =-.355897E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000356 1 .order -0.000357 -0.000402 -0.000311 step: 0.8412(harm= 0.9291) dis= 0.00383 next Energy= -689.729872 (dE=-0.889E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677340966169E+03 -0.67959E-03 -0.45291E-01 4288 0.121E+00 0.230E-01 DAV: 2 -0.677341839870E+03 -0.87370E-03 -0.10115E-02 4992 0.182E-01 0.117E-01 DAV: 3 -0.677341768850E+03 0.71020E-04 -0.20602E-04 5536 0.326E-02 0.676E-02 DAV: 4 -0.677341751530E+03 0.17320E-04 -0.14778E-04 5184 0.241E-02 0.173E-02 DAV: 5 -0.677341751787E+03 -0.25713E-06 -0.22390E-05 4224 0.113E-02 16 F= -.68972985E+03 E0= -.68972985E+03 d E =-.867862E-03 curvature: -3.54 expect dE=-0.124E-01 dE for cont linesearch -0.521E-05 trial: gam= 1.67295 g(F)= 0.328E-02 g(S)= 0.216E-03 ort = 0.148E-03 (trialstep = 0.110E+00) search vector abs. value= 0.454E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677342166019E+03 -0.41449E-03 -0.42626E-02 4480 0.373E-01 0.604E-02 DAV: 2 -0.677342247123E+03 -0.81104E-04 -0.94817E-04 4960 0.550E-02 0.306E-02 DAV: 3 -0.677342241083E+03 0.60396E-05 -0.17575E-05 4608 0.943E-03 17 F= -.68973024E+03 E0= -.68973024E+03 d E =-.394121E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000394 1 .order -0.000394 -0.000410 -0.000378 step: 0.4386(harm= 1.4044) dis= 0.00340 next Energy= -689.732478 (dE=-0.263E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677342854378E+03 -0.60725E-03 -0.38048E-01 4288 0.112E+00 0.177E-01 DAV: 2 -0.677343540461E+03 -0.68608E-03 -0.81929E-03 4960 0.163E-01 0.939E-02 DAV: 3 -0.677343485833E+03 0.54628E-04 -0.16896E-04 5568 0.282E-02 0.587E-02 DAV: 4 -0.677343464839E+03 0.20994E-04 -0.14976E-04 5216 0.259E-02 0.154E-02 DAV: 5 -0.677343464535E+03 0.30397E-06 -0.24280E-05 4384 0.113E-02 18 F= -.68973118E+03 E0= -.68973118E+03 d E =-.132852E-02 curvature: -3.78 expect dE=-0.668E-02 dE for cont linesearch -0.420E-03 ZBRENT: increasing intervall opt : 1.0966 next Energy= -689.731866 (dE=-0.201E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677342293040E+03 0.11718E-02 -0.15337E+00 4224 0.224E+00 0.354E-01 DAV: 2 -0.677345151460E+03 -0.28584E-02 -0.33697E-02 4960 0.329E-01 0.187E-01 DAV: 3 -0.677344926029E+03 0.22543E-03 -0.65593E-04 5568 0.560E-02 0.118E-01 DAV: 4 -0.677344838237E+03 0.87792E-04 -0.62103E-04 5216 0.522E-02 0.304E-02 DAV: 5 -0.677344837846E+03 0.39065E-06 -0.10621E-04 5248 0.227E-02 0.180E-02 DAV: 6 -0.677344836344E+03 0.15025E-05 -0.22484E-05 4224 0.936E-03 19 F= -.68973196E+03 E0= -.68973196E+03 d E =-.210767E-02 curvature: -6.18 expect dE=-0.346E-01 dE for cont linesearch -0.103E-05 trial: gam= 1.83328 g(F)= 0.551E-02 g(S)= 0.999E-04 ort = 0.870E-04 (trialstep = 0.879E-01) search vector abs. value= 0.158E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677345346005E+03 -0.50816E-03 -0.91498E-02 4416 0.539E-01 0.897E-02 DAV: 2 -0.677345525557E+03 -0.17955E-03 -0.20648E-03 4960 0.799E-02 0.473E-02 DAV: 3 -0.677345512688E+03 0.12869E-04 -0.34650E-05 5312 0.131E-02 0.294E-02 DAV: 4 -0.677345507868E+03 0.48194E-05 -0.34805E-05 5120 0.120E-02 20 F= -.68973245E+03 E0= -.68973245E+03 d E =-.488642E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000489 1 .order -0.000467 -0.000507 -0.000427 step: 0.3518(harm= 0.5579) dis= 0.00514 next Energy= -689.733568 (dE=-0.161E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677345790296E+03 -0.27761E-03 -0.82155E-01 4224 0.161E+00 0.263E-01 DAV: 2 -0.677347354704E+03 -0.15644E-02 -0.18241E-02 4960 0.238E-01 0.143E-01 DAV: 3 -0.677347230992E+03 0.12371E-03 -0.31255E-04 5568 0.396E-02 0.893E-02 DAV: 4 -0.677347183909E+03 0.47083E-04 -0.32529E-04 5152 0.364E-02 0.227E-02 DAV: 5 -0.677347184064E+03 -0.15461E-06 -0.52449E-05 5088 0.159E-02 21 F= -.68973357E+03 E0= -.68973357E+03 d E =-.160734E-02 curvature: -6.19 expect dE=-0.210E-01 dE for cont linesearch -0.421E-03 ZBRENT: increasing intervall opt : 0.8794 next Energy= -689.734465 (dE=-0.251E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677343496806E+03 0.36871E-02 -0.32820E+00 4224 0.323E+00 0.524E-01 DAV: 2 -0.677349759785E+03 -0.62630E-02 -0.72816E-02 4896 0.475E-01 0.285E-01 DAV: 3 -0.677349269480E+03 0.49030E-03 -0.12354E-03 5568 0.784E-02 0.178E-01 DAV: 4 -0.677349081231E+03 0.18825E-03 -0.12860E-03 5152 0.722E-02 0.448E-02 DAV: 5 -0.677349083887E+03 -0.26564E-05 -0.20992E-04 5536 0.314E-02 0.236E-02 DAV: 6 -0.677349085066E+03 -0.11785E-05 -0.25793E-05 4864 0.933E-03 22 F= -.68973431E+03 E0= -.68973431E+03 d E =-.235076E-02 curvature: -13.23 expect dE=-0.128E+00 dE for cont linesearch -0.320E-04 trial: gam= 1.77468 g(F)= 0.943E-02 g(S)= 0.221E-03 ort =-0.619E-03 (trialstep = 0.770E-01) search vector abs. value= 0.507E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677349905133E+03 -0.82125E-03 -0.22727E-01 4288 0.839E-01 0.129E-01 DAV: 2 -0.677350354366E+03 -0.44923E-03 -0.51061E-03 4928 0.124E-01 0.700E-02 DAV: 3 -0.677350325084E+03 0.29282E-04 -0.79312E-05 5568 0.193E-02 0.442E-02 DAV: 4 -0.677350313352E+03 0.11732E-04 -0.86356E-05 5216 0.187E-02 0.107E-02 DAV: 5 -0.677350313466E+03 -0.11367E-06 -0.13648E-05 3360 0.785E-03 23 F= -.68973495E+03 E0= -.68973495E+03 d E =-.640439E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000640 1 .order -0.000621 -0.000659 -0.000582 step: 0.3081(harm= 0.6604) dis= 0.00788 next Energy= -689.737134 (dE=-0.282E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677350013954E+03 0.29940E-03 -0.20382E+00 4224 0.251E+00 0.379E-01 DAV: 2 -0.677353946305E+03 -0.39324E-02 -0.45065E-02 4928 0.369E-01 0.212E-01 DAV: 3 -0.677353662084E+03 0.28422E-03 -0.70675E-04 5568 0.580E-02 0.134E-01 DAV: 4 -0.677353542498E+03 0.11959E-03 -0.78758E-04 5216 0.562E-02 0.321E-02 DAV: 5 -0.677353546252E+03 -0.37539E-05 -0.13430E-04 5088 0.237E-02 0.182E-02 DAV: 6 -0.677353545463E+03 0.78887E-06 -0.16889E-05 4224 0.773E-03 24 F= -.68973640E+03 E0= -.68973640E+03 d E =-.208833E-02 curvature: -12.42 expect dE=-0.707E-01 dE for cont linesearch -0.515E-03 ZBRENT: increasing intervall opt : 0.7703 next Energy= -689.737141 (dE=-0.283E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677343892305E+03 0.96539E-02 -0.81498E+00 4224 0.502E+00 0.759E-01 DAV: 2 -0.677359597527E+03 -0.15705E-01 -0.18007E-01 4928 0.738E-01 0.424E-01 DAV: 3 -0.677358459681E+03 0.11378E-02 -0.28441E-03 5568 0.116E-01 0.268E-01 DAV: 4 -0.677357976803E+03 0.48288E-03 -0.31530E-03 5216 0.112E-01 0.646E-02 DAV: 5 -0.677357994138E+03 -0.17335E-04 -0.53644E-04 5120 0.473E-02 0.365E-02 DAV: 6 -0.677357991844E+03 0.22942E-05 -0.73066E-05 5184 0.160E-02 25 F= -.68973718E+03 E0= -.68973718E+03 d E =-.287125E-02 curvature: -17.92 expect dE=-0.167E+00 dE for cont linesearch -0.853E-04 trial: gam= 0.79776 g(F)= 0.865E-02 g(S)= 0.663E-03 ort =-0.155E-02 (trialstep = 0.216E+00) search vector abs. value= 0.329E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677358713695E+03 -0.71956E-03 -0.11481E+00 4224 0.190E+00 0.306E-01 DAV: 2 -0.677360944657E+03 -0.22310E-02 -0.25842E-02 4896 0.281E-01 0.168E-01 DAV: 3 -0.677360792246E+03 0.15241E-03 -0.45965E-04 5568 0.460E-02 0.106E-01 DAV: 4 -0.677360729270E+03 0.62976E-04 -0.46524E-04 5184 0.446E-02 0.252E-02 DAV: 5 -0.677360729775E+03 -0.50494E-06 -0.79122E-05 5120 0.190E-02 26 F= -.68973856E+03 E0= -.68973856E+03 d E =-.138135E-02 trial-energy change: -0.001381 1 .order -0.001367 -0.001742 -0.000992 step: 0.5012(harm= 0.5012) dis= 0.01028 next Energy= -689.739205 (dE=-0.202E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677359730248E+03 0.99902E-03 -0.20085E+00 4224 0.251E+00 0.403E-01 DAV: 2 -0.677363614444E+03 -0.38842E-02 -0.45014E-02 4928 0.371E-01 0.222E-01 DAV: 3 -0.677363342001E+03 0.27244E-03 -0.79142E-04 5568 0.609E-02 0.140E-01 DAV: 4 -0.677363229531E+03 0.11247E-03 -0.82229E-04 5184 0.592E-02 0.333E-02 DAV: 5 -0.677363229754E+03 -0.22267E-06 -0.13893E-04 5120 0.253E-02 0.213E-02 DAV: 6 -0.677363226866E+03 0.28877E-05 -0.29963E-05 4448 0.109E-02 27 F= -.68973923E+03 E0= -.68973923E+03 d E =-.205310E-02 curvature: -10.21 expect dE=-0.279E-01 dE for cont linesearch -0.501E-08 trial: gam= 0.14899 g(F)= 0.228E-02 g(S)= 0.451E-03 ort = 0.127E-04 (trialstep = 0.273E+00) search vector abs. value= 0.100E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677364251352E+03 -0.10216E-02 -0.62396E-02 4416 0.457E-01 0.153E-01 DAV: 2 -0.677364375224E+03 -0.12387E-03 -0.17578E-03 5248 0.755E-02 0.529E-02 DAV: 3 -0.677364353901E+03 0.21323E-04 -0.63166E-05 5536 0.171E-02 0.288E-02 DAV: 4 -0.677364348070E+03 0.58310E-05 -0.24543E-05 4192 0.114E-02 28 F= -.68973979E+03 E0= -.68973979E+03 d E =-.552545E-03 trial-energy change: -0.000553 1 .order -0.000548 -0.000744 -0.000352 step: 0.5174(harm= 0.5174) dis= 0.00182 next Energy= -689.739940 (dE=-0.706E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677364951347E+03 -0.59745E-03 -0.49908E-02 4352 0.409E-01 0.137E-01 DAV: 2 -0.677365045150E+03 -0.93803E-04 -0.13860E-03 5248 0.676E-02 0.484E-02 DAV: 3 -0.677365027414E+03 0.17736E-04 -0.52718E-05 5344 0.155E-02 0.255E-02 DAV: 4 -0.677365022506E+03 0.49079E-05 -0.19597E-05 3840 0.104E-02 29 F= -.68973995E+03 E0= -.68973995E+03 d E =-.715533E-03 curvature: -0.95 expect dE=-0.263E-02 dE for cont linesearch -0.953E-08 trial: gam= 1.01653 g(F)= 0.248E-02 g(S)= 0.285E-03 ort = 0.100E-04 (trialstep = 0.245E+00) search vector abs. value= 0.132E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677365798549E+03 -0.77113E-03 -0.63729E-02 4352 0.465E-01 0.995E-02 DAV: 2 -0.677365887192E+03 -0.88643E-04 -0.15100E-03 5184 0.734E-02 0.452E-02 DAV: 3 -0.677365870275E+03 0.16916E-04 -0.60444E-05 5376 0.164E-02 0.276E-02 DAV: 4 -0.677365863611E+03 0.66646E-05 -0.24073E-05 4352 0.106E-02 30 F= -.68974054E+03 E0= -.68974054E+03 d E =-.591880E-03 trial-energy change: -0.000592 1 .order -0.000590 -0.000681 -0.000498 step: 0.9120(harm= 0.9120) dis= 0.00388 next Energy= -689.741215 (dE=-0.127E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677366764454E+03 -0.89418E-03 -0.47005E-01 4224 0.126E+00 0.269E-01 DAV: 2 -0.677367424369E+03 -0.65992E-03 -0.11118E-02 5152 0.199E-01 0.125E-01 DAV: 3 -0.677367295079E+03 0.12929E-03 -0.43586E-04 5440 0.443E-02 0.756E-02 DAV: 4 -0.677367245406E+03 0.49673E-04 -0.18583E-04 5280 0.287E-02 0.278E-02 DAV: 5 -0.677367239254E+03 0.61520E-05 -0.26197E-05 4448 0.152E-02 31 F= -.68974123E+03 E0= -.68974123E+03 d E =-.127942E-02 curvature: -2.16 expect dE=-0.661E-02 dE for cont linesearch -0.851E-07 trial: gam= 1.12282 g(F)= 0.293E-02 g(S)= 0.125E-03 ort = 0.228E-04 (trialstep = 0.253E+00) search vector abs. value= 0.197E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677366854648E+03 0.39076E-03 -0.10036E-01 4288 0.581E-01 0.136E-01 DAV: 2 -0.677367033587E+03 -0.17894E-03 -0.25307E-03 5184 0.915E-02 0.661E-02 DAV: 3 -0.677367000448E+03 0.33138E-04 -0.57790E-05 5504 0.179E-02 0.384E-02 DAV: 4 -0.677366989329E+03 0.11120E-04 -0.43749E-05 5312 0.143E-02 0.902E-03 DAV: 5 -0.677366989437E+03 -0.10875E-06 -0.58793E-06 3008 0.580E-03 32 F= -.68974186E+03 E0= -.68974186E+03 d E =-.631554E-03 trial-energy change: -0.000632 1 .order -0.000636 -0.000780 -0.000491 step: 0.6837(harm= 0.6837) dis= 0.00395 next Energy= -689.742282 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677365549560E+03 0.14398E-02 -0.29069E-01 4224 0.990E-01 0.226E-01 DAV: 2 -0.677366063695E+03 -0.51413E-03 -0.72831E-03 5184 0.156E-01 0.112E-01 DAV: 3 -0.677365967321E+03 0.96373E-04 -0.17170E-04 5504 0.305E-02 0.661E-02 DAV: 4 -0.677365933640E+03 0.33682E-04 -0.12660E-04 5312 0.244E-02 0.160E-02 DAV: 5 -0.677365933901E+03 -0.26146E-06 -0.17742E-05 4000 0.975E-03 33 F= -.68974229E+03 E0= -.68974229E+03 d E =-.106546E-02 curvature: -2.18 expect dE=-0.782E-02 dE for cont linesearch -0.134E-06 trial: gam= 1.16470 g(F)= 0.330E-02 g(S)= 0.283E-03 ort = 0.348E-04 (trialstep = 0.220E+00) search vector abs. value= 0.304E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677365939890E+03 -0.62507E-05 -0.12687E-01 4224 0.668E-01 0.148E-01 DAV: 2 -0.677366185342E+03 -0.24545E-03 -0.30491E-03 5024 0.102E-01 0.555E-02 DAV: 3 -0.677366155881E+03 0.29460E-04 -0.63032E-05 5536 0.188E-02 0.311E-02 DAV: 4 -0.677366146889E+03 0.89918E-05 -0.46525E-05 5216 0.149E-02 34 F= -.68974296E+03 E0= -.68974296E+03 d E =-.668724E-03 trial-energy change: -0.000669 1 .order -0.000644 -0.000796 -0.000491 step: 0.5734(harm= 0.5734) dis= 0.00448 next Energy= -689.743332 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677365420991E+03 0.73489E-03 -0.32843E-01 4224 0.108E+00 0.242E-01 DAV: 2 -0.677366048131E+03 -0.62714E-03 -0.78645E-03 5056 0.164E-01 0.920E-02 DAV: 3 -0.677365968923E+03 0.79208E-04 -0.16507E-04 5536 0.306E-02 0.510E-02 DAV: 4 -0.677365945860E+03 0.23064E-04 -0.12429E-04 5216 0.243E-02 0.130E-02 DAV: 5 -0.677365945664E+03 0.19568E-06 -0.18229E-05 3936 0.971E-03 35 F= -.68974348E+03 E0= -.68974348E+03 d E =-.118759E-02 curvature: -2.41 expect dE=-0.381E-02 dE for cont linesearch -0.152E-04 ZBRENT: extrapolating opt : 0.6599 next Energy= -689.743501 (dE=-0.121E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677365761084E+03 0.18478E-03 -0.19656E-02 4544 0.263E-01 0.612E-02 DAV: 2 -0.677365800063E+03 -0.38979E-04 -0.48035E-04 5088 0.403E-02 0.222E-02 DAV: 3 -0.677365795243E+03 0.48200E-05 -0.84683E-06 3840 0.761E-03 36 F= -.68974350E+03 E0= -.68974350E+03 d E =-.121079E-02 curvature: -2.99 expect dE=-0.598E-02 dE for cont linesearch -0.875E-06 trial: gam= 0.57452 g(F)= 0.191E-02 g(S)= 0.856E-04 ort = 0.942E-04 (trialstep = 0.308E+00) search vector abs. value= 0.121E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677366624292E+03 -0.82423E-03 -0.91252E-02 4224 0.577E-01 0.137E-01 DAV: 2 -0.677366770801E+03 -0.14651E-03 -0.21576E-03 5376 0.896E-02 0.662E-02 DAV: 3 -0.677366744521E+03 0.26280E-04 -0.71943E-05 5472 0.183E-02 0.363E-02 DAV: 4 -0.677366737303E+03 0.72183E-05 -0.30355E-05 4800 0.117E-02 37 F= -.68974390E+03 E0= -.68974390E+03 d E =-.394921E-03 trial-energy change: -0.000395 1 .order -0.000393 -0.000632 -0.000154 step: 0.4074(harm= 0.4074) dis= 0.00219 next Energy= -689.743923 (dE=-0.418E-03) reached required accuracy - stopping structural energy minimisation