Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-16GB running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on 1 cores, 1 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | 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 !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR SiO POSCAR found : 2 types and 12 ions NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUFFT plans with grid size 36 x 24 x 24... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.390768249229E+03 0.39077E+03 -0.29363E+04 468 0.122E+03 DAV: 2 -0.778116539328E+02 -0.46858E+03 -0.45737E+03 589 0.321E+02 DAV: 3 -0.107440319629E+03 -0.29629E+02 -0.29537E+02 552 0.914E+01 DAV: 4 -0.107884457587E+03 -0.44414E+00 -0.44320E+00 552 0.118E+01 DAV: 5 -0.107895244338E+03 -0.10787E-01 -0.10784E-01 531 0.177E+00 0.300E+01 DAV: 6 -0.949763126540E+02 0.12919E+02 -0.54914E+01 552 0.353E+01 0.140E+01 DAV: 7 -0.949428938384E+02 0.33419E-01 -0.16027E+00 600 0.553E+00 0.524E+00 DAV: 8 -0.949265267510E+02 0.16367E-01 -0.92294E-02 552 0.192E+00 0.189E+00 DAV: 9 -0.949356527522E+02 -0.91260E-02 -0.38931E-02 552 0.121E+00 0.376E-01 DAV: 10 -0.949378468375E+02 -0.21941E-02 -0.35700E-03 531 0.309E-01 0.983E-02 DAV: 11 -0.949377991547E+02 0.47683E-04 -0.94909E-04 552 0.163E-01 0.143E-02 DAV: 12 -0.949378078729E+02 -0.87182E-05 -0.24185E-05 417 0.285E-02 1 F= -.94937808E+02 E0= -.94946852E+02 d E =-.949378E+02 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.824E-01 g(S)= 0.165E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.248E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.953969726396E+02 -0.45917E+00 -0.35974E+01 517 0.366E+01 0.608E+00 DAV: 2 -0.948849378081E+02 0.51203E+00 -0.20487E+00 531 0.788E+00 0.149E+00 DAV: 3 -0.948668287798E+02 0.18109E-01 -0.20101E-01 553 0.205E+00 0.721E-01 DAV: 4 -0.948629995929E+02 0.38292E-02 -0.90779E-03 545 0.509E-01 0.534E-01 DAV: 5 -0.948607330999E+02 0.22665E-02 -0.37497E-03 560 0.326E-01 0.164E-01 DAV: 6 -0.948606697115E+02 0.63388E-04 -0.35094E-04 531 0.919E-02 0.103E-01 DAV: 7 -0.948606719640E+02 -0.22525E-05 -0.14777E-05 360 0.247E-02 2 F= -.94860672E+02 E0= -.94870931E+02 d E =0.771359E-01 trial-energy change: 0.077136 1 .order 0.077389 -0.247520 0.402298 step: 0.3809(harm= 0.3809) dis= 0.00720 next Energy= -94.984949 (dE=-0.471E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951919389491E+02 -0.33127E+00 -0.13847E+01 517 0.231E+01 0.390E+00 DAV: 2 -0.949933431804E+02 0.19860E+00 -0.82348E-01 531 0.500E+00 0.929E-01 DAV: 3 -0.949861519153E+02 0.71913E-02 -0.75304E-02 531 0.130E+00 0.396E-01 DAV: 4 -0.949845353325E+02 0.16166E-02 -0.50886E-03 545 0.388E-01 0.254E-01 DAV: 5 -0.949839580842E+02 0.57725E-03 -0.96232E-04 560 0.179E-01 0.698E-02 DAV: 6 -0.949839659915E+02 -0.79074E-05 -0.24911E-04 545 0.817E-02 0.333E-02 DAV: 7 -0.949839696736E+02 -0.36820E-05 -0.19566E-05 339 0.257E-02 3 F= -.94983970E+02 E0= -.94993568E+02 d E =-.461618E-01 curvature: -0.19 expect dE=-0.556E-02 dE for cont linesearch -0.418E-04 ZBRENT: interpolating opt : 0.3699 next Energy= -94.984010 (dE=-0.462E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.949840519914E+02 -0.86000E-04 -0.41889E-03 531 0.400E-01 0.692E-02 DAV: 2 -0.949839878110E+02 0.64180E-04 -0.26019E-04 545 0.883E-02 0.165E-02 DAV: 3 -0.949839858770E+02 0.19340E-05 -0.21066E-05 346 0.227E-02 4 F= -.94983986E+02 E0= -.94993571E+02 d E =-.461780E-01 curvature: -0.18 expect dE=-0.488E-02 dE for cont linesearch -0.427E-05 trial: gam= 0.09695 g(F)= 0.185E-01 g(S)= 0.789E-02 ort = 0.239E-02 (trialstep = 0.874E+00) search vector abs. value= 0.292E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950077169393E+02 -0.23729E-01 -0.58733E+00 468 0.145E+01 0.853E-01 DAV: 2 -0.950065226243E+02 0.11943E-02 -0.14806E-01 545 0.208E+00 0.256E-01 DAV: 3 -0.950050491476E+02 0.14735E-02 -0.38333E-03 568 0.377E-01 0.115E-01 DAV: 4 -0.950046247432E+02 0.42440E-03 -0.11995E-03 552 0.220E-01 0.330E-02 DAV: 5 -0.950046294866E+02 -0.47434E-05 -0.19091E-04 545 0.783E-02 0.264E-02 DAV: 6 -0.950046286913E+02 0.79535E-06 -0.29727E-06 339 0.105E-02 5 F= -.95004629E+02 E0= -.95014381E+02 d E =-.206428E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.020643 1 .order -0.020672 -0.023265 -0.018078 step: 3.4959(harm= 3.9200) dis= 0.03340 next Energy= -95.036161 (dE=-0.522E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950595015219E+02 -0.54872E-01 -0.52699E+01 468 0.437E+01 0.269E+00 DAV: 2 -0.950531012837E+02 0.64002E-02 -0.15400E+00 552 0.666E+00 0.776E-01 DAV: 3 -0.950395702537E+02 0.13531E-01 -0.32905E-02 568 0.115E+00 0.378E-01 DAV: 4 -0.950349543107E+02 0.46159E-02 -0.14368E-02 552 0.771E-01 0.106E-01 DAV: 5 -0.950351245045E+02 -0.17019E-03 -0.23219E-03 545 0.270E-01 0.927E-02 DAV: 6 -0.950351075900E+02 0.16914E-04 -0.38733E-05 464 0.332E-02 0.657E-02 DAV: 7 -0.950351072724E+02 0.31763E-06 -0.84974E-05 538 0.592E-02 6 F= -.95035107E+02 E0= -.95045164E+02 d E =-.511214E-01 curvature: -2.11 expect dE=-0.247E+00 dE for cont linesearch -0.632E-03 trial: gam= 4.33659 g(F)= 0.109E+00 g(S)= 0.827E-02 ort = 0.296E-02 (trialstep = 0.590E-01) search vector abs. value= 0.692E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950426839686E+02 -0.75764E-02 -0.61327E-01 468 0.469E+00 0.307E-01 DAV: 2 -0.950423709789E+02 0.31299E-03 -0.16039E-02 552 0.690E-01 0.895E-02 DAV: 3 -0.950421907551E+02 0.18022E-03 -0.50115E-04 560 0.134E-01 0.394E-02 DAV: 4 -0.950421470906E+02 0.43664E-04 -0.13833E-04 552 0.736E-02 0.117E-02 DAV: 5 -0.950421475469E+02 -0.45626E-06 -0.19108E-05 354 0.269E-02 7 F= -.95042148E+02 E0= -.95052227E+02 d E =-.704027E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007040 1 .order -0.007093 -0.007677 -0.006508 step: 0.2359(harm= 0.3872) dis= 0.01244 next Energy= -95.060303 (dE=-0.252E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950618152228E+02 -0.19668E-01 -0.55353E+00 468 0.141E+01 0.941E-01 DAV: 2 -0.950591886712E+02 0.26266E-02 -0.15186E-01 552 0.212E+00 0.264E-01 DAV: 3 -0.950575984400E+02 0.15902E-02 -0.42572E-03 560 0.395E-01 0.119E-01 DAV: 4 -0.950571766516E+02 0.42179E-03 -0.13263E-03 552 0.229E-01 0.339E-02 DAV: 5 -0.950571839062E+02 -0.72546E-05 -0.19826E-04 545 0.807E-02 0.277E-02 DAV: 6 -0.950571835596E+02 0.34654E-06 -0.29039E-06 346 0.993E-03 8 F= -.95057184E+02 E0= -.95067316E+02 d E =-.220763E-01 curvature: -0.81 expect dE=-0.247E-01 dE for cont linesearch -0.418E-02 ZBRENT: increasing intervall opt : 0.5899 next Energy= -95.060405 (dE=-0.253E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950781388797E+02 -0.20955E-01 -0.22094E+01 468 0.283E+01 0.191E+00 DAV: 2 -0.950684495685E+02 0.96893E-02 -0.64858E-01 552 0.436E+00 0.528E-01 DAV: 3 -0.950620860248E+02 0.63635E-02 -0.16219E-02 560 0.790E-01 0.248E-01 DAV: 4 -0.950602391730E+02 0.18469E-02 -0.61009E-03 552 0.494E-01 0.670E-02 DAV: 5 -0.950602973111E+02 -0.58138E-04 -0.90367E-04 545 0.171E-01 0.588E-02 DAV: 6 -0.950602934893E+02 0.38218E-05 -0.11736E-05 353 0.197E-02 9 F= -.95060293E+02 E0= -.95070485E+02 d E =-.251862E-01 curvature: -0.62 expect dE=-0.638E-01 dE for cont linesearch -0.154E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4453 next Energy= -95.063274 (dE=-0.282E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950668008948E+02 -0.65036E-02 -0.36912E+00 468 0.115E+01 0.753E-01 DAV: 2 -0.950647735870E+02 0.20273E-02 -0.91923E-02 552 0.166E+00 0.222E-01 DAV: 3 -0.950636783779E+02 0.10952E-02 -0.32646E-03 552 0.332E-01 0.925E-02 DAV: 4 -0.950634331626E+02 0.24522E-03 -0.71989E-04 552 0.165E-01 0.312E-02 DAV: 5 -0.950634217135E+02 0.11449E-04 -0.12327E-04 552 0.646E-02 0.207E-02 DAV: 6 -0.950634211394E+02 0.57407E-06 -0.48952E-06 339 0.123E-02 10 F= -.95063421E+02 E0= -.95073593E+02 d E =-.283139E-01 curvature: -1.21 expect dE=-0.529E-01 dE for cont linesearch -0.523E-10 trial: gam= 0.49635 g(F)= 0.336E-01 g(S)= 0.100E-01 ort = 0.546E-05 (trialstep = 0.136E+00) search vector abs. value= 0.214E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950704103304E+02 -0.69886E-02 -0.86928E-01 468 0.560E+00 0.386E-01 DAV: 2 -0.950695099319E+02 0.90040E-03 -0.23720E-02 552 0.835E-01 0.115E-01 DAV: 3 -0.950692524450E+02 0.25749E-03 -0.73084E-04 560 0.158E-01 0.512E-02 DAV: 4 -0.950691845484E+02 0.67897E-04 -0.17777E-04 552 0.837E-02 0.153E-02 DAV: 5 -0.950691845558E+02 -0.73287E-08 -0.25874E-05 408 0.306E-02 11 F= -.95069185E+02 E0= -.95079365E+02 d E =-.576342E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005763 1 .order -0.005759 -0.005947 -0.005571 step: 0.5450(harm= 2.1520) dis= 0.01299 next Energy= -95.110386 (dE=-0.470E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.950951257768E+02 -0.25941E-01 -0.78202E+00 468 0.168E+01 0.117E+00 DAV: 2 -0.950876171667E+02 0.75086E-02 -0.22377E-01 552 0.256E+00 0.341E-01 DAV: 3 -0.950853442510E+02 0.22729E-02 -0.61465E-03 560 0.469E-01 0.156E-01 DAV: 4 -0.950846970889E+02 0.64716E-03 -0.17283E-03 552 0.264E-01 0.442E-02 DAV: 5 -0.950847054763E+02 -0.83874E-05 -0.26825E-04 552 0.933E-02 0.338E-02 DAV: 6 -0.950847048247E+02 0.65157E-06 -0.41813E-06 346 0.132E-02 12 F= -.95084705E+02 E0= -.95094906E+02 d E =-.212837E-01 curvature: -1.92 expect dE=-0.705E-01 dE for cont linesearch -0.112E-01 ZBRENT: increasing intervall opt : 1.3625 next Energy= -95.108986 (dE=-0.456E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951492416411E+02 -0.64536E-01 -0.31255E+01 468 0.337E+01 0.239E+00 DAV: 2 -0.951200359260E+02 0.29206E-01 -0.96900E-01 545 0.530E+00 0.685E-01 DAV: 3 -0.951107627251E+02 0.92732E-02 -0.23689E-02 560 0.947E-01 0.326E-01 DAV: 4 -0.951079112956E+02 0.28514E-02 -0.80758E-03 552 0.576E-01 0.879E-02 DAV: 5 -0.951079916083E+02 -0.80313E-04 -0.12321E-03 552 0.199E-01 0.723E-02 DAV: 6 -0.951079847755E+02 0.68328E-05 -0.20084E-05 393 0.280E-02 13 F= -.95107985E+02 E0= -.95118218E+02 d E =-.445636E-01 curvature: -4.17 expect dE=-0.140E+00 dE for cont linesearch -0.106E-01 ZBRENT: increasing intervall opt : 2.9975 next Energy= -95.126655 (dE=-0.632E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.952799295770E+02 -0.17194E+00 -0.12472E+02 468 0.676E+01 0.503E+00 DAV: 2 -0.951803314405E+02 0.99598E-01 -0.45570E+00 545 0.114E+01 0.142E+00 DAV: 3 -0.951402265350E+02 0.40105E-01 -0.98827E-02 560 0.200E+00 0.708E-01 DAV: 4 -0.951265663432E+02 0.13660E-01 -0.43371E-02 552 0.134E+00 0.200E-01 DAV: 5 -0.951271665498E+02 -0.60021E-03 -0.68225E-03 552 0.469E-01 0.173E-01 DAV: 6 -0.951271205241E+02 0.46026E-04 -0.12056E-04 584 0.613E-02 0.121E-01 DAV: 7 -0.951271386603E+02 -0.18136E-04 -0.24016E-04 538 0.104E-01 0.230E-02 DAV: 8 -0.951271365315E+02 0.21288E-05 -0.27658E-05 427 0.336E-02 14 F= -.95127137E+02 E0= -.95137422E+02 d E =-.637154E-01 curvature: -7.33 expect dE=-0.385E+00 dE for cont linesearch -0.156E-03 trial: gam= 0.83708 g(F)= 0.233E-01 g(S)= 0.292E-01 ort = 0.214E-02 (trialstep = 0.709E+00) search vector abs. value= 0.206E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951125847094E+02 0.14554E-01 -0.17859E+01 468 0.255E+01 0.100E+00 DAV: 2 -0.951480656290E+02 -0.35481E-01 -0.38535E-01 552 0.338E+00 0.495E-01 DAV: 3 -0.951449142441E+02 0.31514E-02 -0.76256E-03 552 0.538E-01 0.273E-01 DAV: 4 -0.951440100409E+02 0.90420E-03 -0.37326E-03 552 0.407E-01 0.751E-02 DAV: 5 -0.951441018803E+02 -0.91839E-04 -0.78125E-04 545 0.161E-01 0.440E-02 DAV: 6 -0.951441032067E+02 -0.13265E-05 -0.11989E-05 360 0.215E-02 15 F= -.95144103E+02 E0= -.95154450E+02 d E =-.169667E-01 trial-energy change: -0.016967 1 .order -0.017351 -0.038458 0.003756 step: 0.6422(harm= 0.6455) dis= 0.01557 next Energy= -95.144279 (dE=-0.171E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951439661865E+02 0.13569E-03 -0.15435E-01 482 0.237E+00 0.991E-02 DAV: 2 -0.951442451968E+02 -0.27901E-03 -0.30370E-03 552 0.302E-01 0.426E-02 DAV: 3 -0.951442232038E+02 0.21993E-04 -0.55129E-05 521 0.466E-02 0.234E-02 DAV: 4 -0.951442175932E+02 0.56107E-05 -0.25551E-05 368 0.359E-02 16 F= -.95144218E+02 E0= -.95154560E+02 d E =-.170811E-01 curvature: -1.22 expect dE=-0.351E-01 dE for cont linesearch -0.139E-04 trial: gam= 0.50259 g(F)= 0.220E-01 g(S)= 0.668E-02 ort = 0.153E-02 (trialstep = 0.695E+00) search vector abs. value= 0.823E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951590267478E+02 -0.14804E-01 -0.54038E+00 468 0.143E+01 0.863E-01 DAV: 2 -0.951599956211E+02 -0.96887E-03 -0.12916E-01 545 0.194E+00 0.275E-01 DAV: 3 -0.951589440730E+02 0.10515E-02 -0.31694E-03 552 0.341E-01 0.151E-01 DAV: 4 -0.951586186073E+02 0.32547E-03 -0.11681E-03 552 0.225E-01 0.383E-02 DAV: 5 -0.951586478071E+02 -0.29200E-04 -0.21759E-04 545 0.834E-02 0.295E-02 DAV: 6 -0.951586475907E+02 0.21631E-06 -0.50836E-06 339 0.159E-02 17 F= -.95158648E+02 E0= -.95168995E+02 d E =-.144300E-01 trial-energy change: -0.014430 1 .order -0.014468 -0.020491 -0.008444 step: 1.1826(harm= 1.1826) dis= 0.01751 next Energy= -95.161645 (dE=-0.174E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951625687708E+02 -0.39210E-02 -0.26602E+00 468 0.100E+01 0.602E-01 DAV: 2 -0.951630613154E+02 -0.49254E-03 -0.62849E-02 545 0.136E+00 0.193E-01 DAV: 3 -0.951625433131E+02 0.51800E-03 -0.15921E-03 552 0.240E-01 0.105E-01 DAV: 4 -0.951623891750E+02 0.15414E-03 -0.55091E-04 552 0.154E-01 0.273E-02 DAV: 5 -0.951624034749E+02 -0.14300E-04 -0.10253E-04 538 0.574E-02 0.204E-02 DAV: 6 -0.951624036519E+02 -0.17699E-06 -0.25722E-06 339 0.113E-02 18 F= -.95162404E+02 E0= -.95172756E+02 d E =-.181861E-01 curvature: -1.65 expect dE=-0.203E-01 dE for cont linesearch -0.158E-03 ZBRENT: extrapolating opt : 1.3289 next Energy= -95.162609 (dE=-0.184E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951626379839E+02 -0.23451E-03 -0.24029E-01 482 0.301E+00 0.179E-01 DAV: 2 -0.951626877132E+02 -0.49729E-04 -0.55646E-03 545 0.405E-01 0.581E-02 DAV: 3 -0.951626404403E+02 0.47273E-04 -0.14703E-04 552 0.725E-02 0.310E-02 DAV: 4 -0.951626270562E+02 0.13384E-04 -0.45869E-05 504 0.449E-02 0.833E-03 DAV: 5 -0.951626286144E+02 -0.15582E-05 -0.92651E-06 339 0.178E-02 19 F= -.95162629E+02 E0= -.95172982E+02 d E =-.184110E-01 curvature: -2.15 expect dE=-0.329E-01 dE for cont linesearch -0.254E-07 trial: gam= 0.52545 g(F)= 0.449E-02 g(S)= 0.109E-01 ort =-0.312E-04 (trialstep = 0.822E+00) search vector abs. value= 0.380E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951670761040E+02 -0.44490E-02 -0.24277E+00 468 0.945E+00 0.737E-01 DAV: 2 -0.951648345409E+02 0.22416E-02 -0.49645E-02 552 0.128E+00 0.366E-01 DAV: 3 -0.951628933581E+02 0.19412E-02 -0.29959E-03 538 0.356E-01 0.138E-01 DAV: 4 -0.951626678943E+02 0.22546E-03 -0.82838E-04 545 0.182E-01 0.332E-02 DAV: 5 -0.951626732379E+02 -0.53436E-05 -0.61719E-05 521 0.451E-02 20 F= -.95162673E+02 E0= -.95173091E+02 d E =-.446235E-04 trial-energy change: -0.000045 1 .order -0.000096 -0.012594 0.012402 step: 0.4116(harm= 0.4141) dis= 0.00442 next Energy= -95.165775 (dE=-0.315E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951669738383E+02 -0.43059E-02 -0.60579E-01 468 0.472E+00 0.366E-01 DAV: 2 -0.951663688807E+02 0.60496E-03 -0.11925E-02 552 0.627E-01 0.185E-01 DAV: 3 -0.951658713906E+02 0.49749E-03 -0.82762E-04 538 0.184E-01 0.670E-02 DAV: 4 -0.951658179949E+02 0.53396E-04 -0.20203E-04 545 0.881E-02 0.182E-02 DAV: 5 -0.951658175565E+02 0.43844E-06 -0.12649E-05 360 0.216E-02 21 F= -.95165818E+02 E0= -.95176203E+02 d E =-.318894E-02 curvature: -0.51 expect dE=-0.430E-02 dE for cont linesearch -0.464E-06 trial: gam= 0.52137 g(F)= 0.656E-02 g(S)= 0.180E-02 ort = 0.185E-03 (trialstep = 0.740E+00) search vector abs. value= 0.189E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951713138484E+02 -0.54959E-02 -0.18293E+00 468 0.824E+00 0.470E-01 DAV: 2 -0.951719535446E+02 -0.63970E-03 -0.30166E-02 552 0.969E-01 0.250E-01 DAV: 3 -0.951709668795E+02 0.98667E-03 -0.10337E-03 546 0.224E-01 0.950E-02 DAV: 4 -0.951708341948E+02 0.13268E-03 -0.39698E-04 560 0.131E-01 0.187E-02 DAV: 5 -0.951708382790E+02 -0.40842E-05 -0.40344E-05 482 0.389E-02 22 F= -.95170838E+02 E0= -.95181228E+02 d E =-.502072E-02 trial-energy change: -0.005021 1 .order -0.005055 -0.006260 -0.003850 step: 1.9218(harm= 1.9218) dis= 0.01232 next Energy= -95.173947 (dE=-0.813E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951748612533E+02 -0.40271E-02 -0.46630E+00 468 0.132E+01 0.747E-01 DAV: 2 -0.951765481945E+02 -0.16869E-02 -0.77586E-02 552 0.155E+00 0.398E-01 DAV: 3 -0.951740455713E+02 0.25026E-02 -0.26433E-03 546 0.357E-01 0.153E-01 DAV: 4 -0.951737021934E+02 0.34338E-03 -0.10332E-03 560 0.211E-01 0.305E-02 DAV: 5 -0.951737121633E+02 -0.99699E-05 -0.10111E-04 552 0.607E-02 0.138E-02 DAV: 6 -0.951737140244E+02 -0.18611E-05 -0.57941E-06 339 0.147E-02 23 F= -.95173714E+02 E0= -.95184113E+02 d E =-.789647E-02 curvature: -2.15 expect dE=-0.348E-02 dE for cont linesearch -0.847E-05 trial: gam= 0.24719 g(F)= 0.492E-03 g(S)= 0.113E-02 ort =-0.273E-03 (trialstep = 0.976E+00) search vector abs. value= 0.264E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951775521027E+02 -0.38399E-02 -0.22162E-01 524 0.294E+00 0.480E-01 DAV: 2 -0.951741894606E+02 0.33626E-02 -0.86732E-03 552 0.538E-01 0.180E-01 DAV: 3 -0.951737123547E+02 0.47711E-03 -0.15292E-03 545 0.202E-01 0.690E-02 DAV: 4 -0.951736292867E+02 0.83068E-04 -0.36618E-04 552 0.104E-01 0.291E-02 DAV: 5 -0.951736187859E+02 0.10501E-04 -0.63718E-05 538 0.427E-02 0.915E-03 DAV: 6 -0.951736194022E+02 -0.61632E-06 -0.16832E-06 332 0.770E-03 24 F= -.95173619E+02 E0= -.95184041E+02 d E =0.946222E-04 trial-energy change: 0.000095 1 .order 0.000150 -0.001519 0.001820 step: 0.4686(harm= 0.4442) dis= 0.00032 next Energy= -95.174085 (dE=-0.371E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951751815698E+02 -0.15628E-02 -0.59922E-02 517 0.153E+00 0.251E-01 DAV: 2 -0.951742525345E+02 0.92904E-03 -0.23630E-03 552 0.281E-01 0.940E-02 DAV: 3 -0.951741213588E+02 0.13118E-03 -0.41829E-04 538 0.106E-01 0.362E-02 DAV: 4 -0.951740980453E+02 0.23314E-04 -0.10066E-04 538 0.546E-02 0.153E-02 DAV: 5 -0.951740936177E+02 0.44276E-05 -0.16384E-05 318 0.226E-02 25 F= -.95174094E+02 E0= -.95184504E+02 d E =-.379593E-03 curvature: -0.38 expect dE=-0.142E-03 dE for cont linesearch -0.114E-07 trial: gam= 0.22641 g(F)= 0.326E-03 g(S)= 0.506E-04 ort =-0.894E-05 (trialstep = 0.875E+00) search vector abs. value= 0.508E-03 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951742749075E+02 -0.17686E-03 -0.39720E-02 482 0.121E+00 0.847E-02 DAV: 2 -0.951742968967E+02 -0.21989E-04 -0.82858E-04 560 0.163E-01 0.429E-02 DAV: 3 -0.951742682371E+02 0.28660E-04 -0.26574E-05 377 0.380E-02 0.157E-02 DAV: 4 -0.951742650976E+02 0.31395E-05 -0.14985E-05 339 0.259E-02 26 F= -.95174265E+02 E0= -.95184679E+02 d E =-.171480E-03 trial-energy change: -0.000171 1 .order -0.000166 -0.000328 -0.000003 step: 0.8842(harm= 0.8842) dis= 0.00095 next Energy= -95.174259 (dE=-0.166E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951742656110E+02 0.26261E-05 -0.10099E-05 311 0.192E-02 0.209E-03 DAV: 2 -0.951742657106E+02 -0.99655E-07 -0.93868E-07 318 0.561E-03 27 F= -.95174266E+02 E0= -.95184679E+02 d E =-.172093E-03 curvature: -0.60 expect dE=-0.266E-03 dE for cont linesearch -0.219E-05 trial: gam= 1.05414 g(F)= 0.245E-03 g(S)= 0.199E-03 ort = 0.431E-04 (trialstep = 0.405E+00) search vector abs. value= 0.110E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.951745402365E+02 -0.27463E-03 -0.22767E-02 489 0.933E-01 0.948E-02 DAV: 2 -0.951744384372E+02 0.10180E-03 -0.61465E-04 545 0.140E-01 0.385E-02 DAV: 3 -0.951744124387E+02 0.25998E-04 -0.57641E-05 552 0.426E-02 0.152E-02 DAV: 4 -0.951744077909E+02 0.46478E-05 -0.11384E-05 297 0.211E-02 28 F= -.95174408E+02 E0= -.95184828E+02 d E =-.142080E-03 trial-energy change: -0.000142 1 .order -0.000145 -0.000198 -0.000091 step: 0.7497(harm= 0.7497) dis= 0.00083 next Energy= -95.174449 (dE=-0.183E-03) reached required accuracy - stopping structural energy minimisation