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 0.252990448615E+04 0.25299E+04 -0.20356E+05 3136 0.175E+03 DAV: 2 -0.336855476589E+03 -0.28668E+04 -0.27861E+04 4032 0.359E+02 DAV: 3 -0.526121894672E+03 -0.18927E+03 -0.18840E+03 3808 0.965E+01 DAV: 4 -0.528269850717E+03 -0.21480E+01 -0.21418E+01 4032 0.111E+01 DAV: 5 -0.528301219883E+03 -0.31369E-01 -0.31357E-01 3776 0.130E+00 0.103E+02 DAV: 6 -0.444575824000E+03 0.83725E+02 -0.25311E+02 3584 0.354E+01 0.439E+01 DAV: 7 -0.441945181133E+03 0.26306E+01 -0.17101E+01 3680 0.892E+00 0.234E+01 DAV: 8 -0.441538420241E+03 0.40676E+00 -0.13496E+00 3936 0.329E+00 0.207E+00 DAV: 9 -0.441553685287E+03 -0.15265E-01 -0.16680E-01 3616 0.104E+00 0.926E-01 DAV: 10 -0.441571812963E+03 -0.18128E-01 -0.21730E-02 3584 0.389E-01 0.361E-01 DAV: 11 -0.441576917572E+03 -0.51046E-02 -0.67113E-03 3584 0.265E-01 0.923E-02 DAV: 12 -0.441577409463E+03 -0.49189E-03 -0.89274E-04 2528 0.906E-02 1 F= -.44747029E+03 E0= -.44747029E+03 d E =-.447470E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.127E+04 g(S)= 0.875E+02 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.136E+04 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 0.201597915725E+03 0.64317E+03 -0.50929E+04 4480 0.381E+02 0.993E+01 DAV: 2 -0.332739190946E+03 -0.53434E+03 -0.58102E+03 4256 0.140E+02 0.101E+02 DAV: 3 -0.168303569375E+03 0.16444E+03 -0.36479E+02 4096 0.428E+01 0.544E+01 DAV: 4 -0.153787423238E+03 0.14516E+02 -0.66605E+01 3808 0.203E+01 0.575E+01 DAV: 5 -0.147530297347E+03 0.62571E+01 -0.35823E+01 4032 0.156E+01 0.564E+01 DAV: 6 -0.149765045821E+03 -0.22347E+01 -0.27598E+01 4000 0.142E+01 0.298E+01 DAV: 7 -0.143701532613E+03 0.60635E+01 -0.22744E+01 4192 0.132E+01 0.295E+01 DAV: 8 -0.140329525963E+03 0.33720E+01 -0.65095E+00 4224 0.650E+00 0.210E+01 DAV: 9 -0.138751281339E+03 0.15782E+01 -0.23645E+00 4000 0.376E+00 0.127E+01 DAV: 10 -0.138537617711E+03 0.21366E+00 -0.56054E-01 3616 0.150E+00 0.108E+01 DAV: 11 -0.138958905657E+03 -0.42129E+00 -0.10194E+00 3648 0.168E+00 0.148E+01 DAV: 12 -0.138649808499E+03 0.30910E+00 -0.30240E+00 4064 0.370E+00 0.842E+00 DAV: 13 -0.138486876542E+03 0.16293E+00 -0.43334E-01 3584 0.129E+00 0.496E+00 DAV: 14 -0.138407347791E+03 0.79529E-01 -0.20700E-01 3616 0.583E-01 0.263E+00 DAV: 15 -0.138435574465E+03 -0.28227E-01 -0.92560E-02 3968 0.465E-01 0.328E+00 DAV: 16 -0.138436980801E+03 -0.14063E-02 -0.14703E-02 3584 0.337E-01 0.276E+00 DAV: 17 -0.138424504235E+03 0.12477E-01 -0.19686E-02 3680 0.223E-01 0.126E+00 DAV: 18 -0.138419496398E+03 0.50078E-02 -0.14272E-02 3520 0.261E-01 0.720E-01 DAV: 19 -0.138418489300E+03 0.10071E-02 -0.25162E-03 3456 0.124E-01 0.639E-01 DAV: 20 -0.138416502823E+03 0.19865E-02 -0.14906E-03 2176 0.648E-02 0.345E-01 DAV: 21 -0.138416411226E+03 0.91597E-04 -0.71512E-04 2144 0.636E-02 2 F= -.14179028E+03 E0= -.14174779E+03 d E =0.305680E+03 trial-energy change: 305.680011 1 .order -426.567042-1358.473604 505.339520 step: 0.7289(harm= 0.7289) dis= 0.86867 next Energy= -942.544213 (dE=-0.495E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.225815924727E+03 -0.87399E+02 -0.99928E+03 3136 0.215E+02 0.688E+01 DAV: 2 -0.325169472220E+03 -0.99354E+02 -0.98027E+02 3840 0.648E+01 0.534E+01 DAV: 3 -0.257694215853E+03 0.67475E+02 -0.90209E+01 3584 0.324E+01 0.384E+01 DAV: 4 -0.252299657179E+03 0.53946E+01 -0.30925E+01 3392 0.152E+01 0.226E+01 DAV: 5 -0.255829644698E+03 -0.35300E+01 -0.11281E+01 3904 0.911E+00 0.265E+01 DAV: 6 -0.249643300245E+03 0.61863E+01 -0.74724E+00 3840 0.639E+00 0.148E+01 DAV: 7 -0.251271318224E+03 -0.16280E+01 -0.80007E+00 3904 0.678E+00 0.258E+01 DAV: 8 -0.248346594406E+03 0.29247E+01 -0.30911E+00 4032 0.418E+00 0.136E+01 DAV: 9 -0.248771341997E+03 -0.42475E+00 -0.38899E+00 4256 0.373E+00 0.187E+01 DAV: 10 -0.247597423747E+03 0.11739E+01 -0.97209E-01 3808 0.191E+00 0.554E+00 DAV: 11 -0.248207767165E+03 -0.61034E+00 -0.94826E-01 4064 0.139E+00 0.143E+01 DAV: 12 -0.247536878907E+03 0.67089E+00 -0.38743E-01 3872 0.887E-01 0.446E+00 DAV: 13 -0.247530948392E+03 0.59305E-02 -0.26768E-01 3424 0.567E-01 0.366E+00 DAV: 14 -0.247511376775E+03 0.19572E-01 -0.38596E-02 3136 0.370E-01 0.186E+00 DAV: 15 -0.247520883555E+03 -0.95068E-02 -0.59817E-02 3104 0.217E-01 0.250E+00 DAV: 16 -0.247510516992E+03 0.10367E-01 -0.71365E-03 2688 0.179E-01 0.131E+00 DAV: 17 -0.247508745409E+03 0.17716E-02 -0.88651E-03 3104 0.175E-01 0.820E-01 DAV: 18 -0.247507789686E+03 0.95572E-03 -0.44080E-03 2080 0.864E-02 3 F= -.25140458E+03 E0= -.25134978E+03 d E =0.196066E+03 curvature: -0.36 expect dE=-0.359E+03 dE for cont linesearch -0.341E+02 ZBRENT: interpolating opt : 0.5774 next Energy= -278.410137 (dE= 0.169E+03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.301032065029E+03 -0.53523E+02 -0.32325E+03 3136 0.122E+02 0.452E+01 DAV: 2 -0.326537173487E+03 -0.25505E+02 -0.21845E+02 3200 0.312E+01 0.481E+01 DAV: 3 -0.304619291398E+03 0.21918E+02 -0.19098E+01 3840 0.160E+01 0.159E+01 DAV: 4 -0.317102431688E+03 -0.12483E+02 -0.41441E+01 3456 0.144E+01 0.331E+01 DAV: 5 -0.302992626283E+03 0.14110E+02 -0.57483E+00 3840 0.887E+00 0.265E+01 DAV: 6 -0.303421234907E+03 -0.42861E+00 -0.24829E+00 3392 0.365E+00 0.151E+01 DAV: 7 -0.302289634355E+03 0.11316E+01 -0.11852E+00 3808 0.222E+00 0.638E+00 DAV: 8 -0.302172119931E+03 0.11751E+00 -0.74662E-01 3936 0.146E+00 0.962E+00 DAV: 9 -0.302173716385E+03 -0.15965E-02 -0.57574E-01 3776 0.119E+00 0.395E+00 DAV: 10 -0.302212300858E+03 -0.38584E-01 -0.82093E-01 3584 0.105E+00 0.755E+00 DAV: 11 -0.302079993117E+03 0.13231E+00 -0.32949E-01 3744 0.550E-01 0.268E+00 DAV: 12 -0.302080627791E+03 -0.63467E-03 -0.11574E-02 3200 0.267E-01 0.183E+00 DAV: 13 -0.302082522809E+03 -0.18950E-02 -0.29785E-03 2016 0.134E-01 0.156E+00 DAV: 14 -0.302077790668E+03 0.47321E-02 -0.46452E-02 2880 0.191E-01 0.131E+00 DAV: 15 -0.302075588572E+03 0.22021E-02 -0.32230E-03 1952 0.105E-01 0.537E-01 DAV: 16 -0.302075519504E+03 0.69067E-04 -0.31716E-03 1568 0.655E-02 4 F= -.30623956E+03 E0= -.30619624E+03 d E =0.141231E+03 curvature: -0.29 expect dE=-0.117E+03 dE for cont linesearch -0.310E+02 ZBRENT: bisectioning opt : 0.2887 next Energy= -423.356845 (dE= 0.241E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.375900782228E+03 -0.73825E+02 -0.11161E+04 3136 0.224E+02 0.471E+01 DAV: 2 -0.439413134987E+03 -0.63512E+02 -0.89700E+02 3168 0.616E+01 0.354E+01 DAV: 3 -0.426182374662E+03 0.13231E+02 -0.32686E+01 3712 0.178E+01 0.202E+01 DAV: 4 -0.424417380215E+03 0.17650E+01 -0.16850E+01 3392 0.914E+00 0.798E+00 DAV: 5 -0.424280190571E+03 0.13719E+00 -0.79699E-01 3840 0.344E+00 0.213E+00 DAV: 6 -0.424265722510E+03 0.14468E-01 -0.24133E-01 3808 0.134E+00 0.127E+00 DAV: 7 -0.424257089101E+03 0.86334E-02 -0.34508E-02 3808 0.560E-01 0.657E-01 DAV: 8 -0.424255815852E+03 0.12732E-02 -0.12219E-02 3584 0.278E-01 0.271E-01 DAV: 9 -0.424255334812E+03 0.48104E-03 -0.30692E-03 3360 0.143E-01 5 F= -.42911646E+03 E0= -.42911646E+03 d E =0.183538E+02 curvature: -1.09 expect dE=-0.232E+03 dE for cont linesearch -0.166E+03 ZBRENT: bisectioning opt : 0.1443 next Energy= -497.365760 (dE=-0.499E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.476360745997E+03 -0.52105E+02 -0.31988E+03 3136 0.127E+02 0.187E+01 DAV: 2 -0.484515917853E+03 -0.81552E+01 -0.11826E+02 3776 0.236E+01 0.947E+00 DAV: 3 -0.483655344943E+03 0.86057E+00 -0.24651E+00 3872 0.390E+00 0.536E+00 DAV: 4 -0.483252896447E+03 0.40245E+00 -0.15801E+00 3712 0.313E+00 0.133E+00 DAV: 5 -0.483237337179E+03 0.15559E-01 -0.23483E-01 4032 0.140E+00 0.561E-01 DAV: 6 -0.483238941687E+03 -0.16045E-02 -0.29549E-02 4032 0.434E-01 0.497E-01 DAV: 7 -0.483238413376E+03 0.52831E-03 -0.23634E-03 3168 0.153E-01 6 F= -.48855611E+03 E0= -.48855611E+03 d E =-.410858E+02 curvature: -0.45 expect dE=-0.464E+02 dE for cont linesearch -0.372E+02 ZBRENT: bisectioning opt : 0.0722 next Energy= -510.624154 (dE=-0.632E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498634248136E+03 -0.15395E+02 -0.86710E+02 3136 0.680E+01 0.901E+00 DAV: 2 -0.500515033845E+03 -0.18808E+01 -0.25057E+01 4000 0.111E+01 0.500E+00 DAV: 3 -0.500214566243E+03 0.30047E+00 -0.52238E-01 3936 0.187E+00 0.258E+00 DAV: 4 -0.500125711447E+03 0.88855E-01 -0.30485E-01 3808 0.147E+00 0.570E-01 DAV: 5 -0.500127307327E+03 -0.15959E-02 -0.51853E-02 4032 0.559E-01 0.332E-01 DAV: 6 -0.500126853567E+03 0.45376E-03 -0.37407E-03 3584 0.150E-01 7 F= -.50571497E+03 E0= -.50571497E+03 d E =-.582447E+02 curvature: -0.27 expect dE=-0.617E+01 dE for cont linesearch -0.243E+01 ZBRENT: interpolating opt : 0.0424 next Energy= -507.649839 (dE=-0.602E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.500789562139E+03 -0.66225E+00 -0.15391E+02 3584 0.292E+01 0.392E+00 DAV: 2 -0.501105078668E+03 -0.31552E+00 -0.43689E+00 4032 0.451E+00 0.227E+00 DAV: 3 -0.501037649377E+03 0.67429E-01 -0.10158E-01 3936 0.844E-01 0.112E+00 DAV: 4 -0.501020608083E+03 0.17041E-01 -0.56449E-02 3808 0.621E-01 0.284E-01 DAV: 5 -0.501020939028E+03 -0.33095E-03 -0.96689E-03 4032 0.234E-01 8 F= -.50672047E+03 E0= -.50672047E+03 d E =-.592502E+02 curvature: -0.21 expect dE=-0.380E+01 dE for cont linesearch -0.441E+00 ZBRENT: interpolating opt : 0.0520 next Energy= -506.975951 (dE=-0.595E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501252036939E+03 -0.23143E+00 -0.16098E+01 3584 0.929E+00 0.149E+00 DAV: 2 -0.501281563767E+03 -0.29527E-01 -0.43740E-01 4032 0.143E+00 0.702E-01 DAV: 3 -0.501274249632E+03 0.73141E-02 -0.11395E-02 3904 0.286E-01 0.321E-01 DAV: 4 -0.501272891039E+03 0.13586E-02 -0.61587E-03 3808 0.197E-01 0.733E-02 DAV: 5 -0.501272938286E+03 -0.47246E-04 -0.76742E-04 2240 0.648E-02 9 F= -.50693666E+03 E0= -.50693666E+03 d E =-.594664E+02 curvature: -0.12 expect dE=-0.185E+01 dE for cont linesearch -0.393E-02 ZBRENT: interpolating opt : 0.0509 next Energy= -506.940157 (dE=-0.595E+02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.501272420020E+03 0.47102E-03 -0.19411E-01 3584 0.102E+00 0.166E-01 DAV: 2 -0.501272759279E+03 -0.33926E-03 -0.50922E-03 3616 0.156E-01 10 F= -.50694044E+03 E0= -.50694044E+03 d E =-.594701E+02 curvature: -0.11 expect dE=-0.165E+01 dE for cont linesearch -0.285E-04 trial: gam= 0.01155 g(F)= 0.144E+02 g(S)= 0.749E+00 ort =-0.594E+00 (trialstep = 0.810E+00) search vector abs. value= 0.153E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497032333337E+03 0.42401E+01 -0.13436E+03 3136 0.839E+01 0.146E+01 DAV: 2 -0.499121278711E+03 -0.20889E+01 -0.41220E+01 4032 0.139E+01 0.861E+00 DAV: 3 -0.498526835145E+03 0.59444E+00 -0.43437E+00 3776 0.495E+00 0.330E+00 DAV: 4 -0.498439300963E+03 0.87534E-01 -0.38585E-01 3904 0.166E+00 0.146E+00 DAV: 5 -0.498431899683E+03 0.74013E-02 -0.94957E-02 3840 0.750E-01 0.346E-01 DAV: 6 -0.498431528843E+03 0.37084E-03 -0.10704E-02 3808 0.266E-01 0.230E-01 DAV: 7 -0.498431756527E+03 -0.22768E-03 -0.43297E-03 3808 0.163E-01 11 F= -.50389744E+03 E0= -.50389744E+03 d E =0.304300E+01 trial-energy change: 3.043004 1 .order 3.387832 -12.229587 19.005252 step: 0.3302(harm= 0.3172) dis= 0.05696 next Energy= -509.455745 (dE=-0.252E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.503627861505E+03 -0.51963E+01 -0.47665E+02 3456 0.505E+01 0.104E+01 DAV: 2 -0.504054404906E+03 -0.42654E+00 -0.17745E+01 4032 0.950E+00 0.452E+00 DAV: 3 -0.503879770038E+03 0.17463E+00 -0.66791E-01 3840 0.202E+00 0.233E+00 DAV: 4 -0.503835059050E+03 0.44711E-01 -0.26306E-01 3872 0.127E+00 0.550E-01 DAV: 5 -0.503834422499E+03 0.63655E-03 -0.34416E-02 3904 0.501E-01 0.237E-01 DAV: 6 -0.503834320890E+03 0.10161E-03 -0.60659E-03 3808 0.187E-01 12 F= -.50941997E+03 E0= -.50941997E+03 d E =-.247952E+01 curvature: -0.16 expect dE=-0.790E+00 dE for cont linesearch -0.577E-03 trial: gam= 0.33301 g(F)= 0.485E+01 g(S)= 0.769E-01 ort =-0.234E+00 (trialstep = 0.714E+00) search vector abs. value= 0.647E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505236345611E+03 -0.14019E+01 -0.48606E+02 3136 0.511E+01 0.703E+00 DAV: 2 -0.505406744077E+03 -0.17040E+00 -0.82815E+00 4032 0.677E+00 0.301E+00 DAV: 3 -0.505295692672E+03 0.11105E+00 -0.32072E-01 3840 0.133E+00 0.152E+00 DAV: 4 -0.505273234177E+03 0.22458E-01 -0.85946E-02 3808 0.805E-01 0.479E-01 DAV: 5 -0.505273899321E+03 -0.66514E-03 -0.16061E-02 3936 0.318E-01 0.202E-01 DAV: 6 -0.505273509310E+03 0.39001E-03 -0.15876E-03 2400 0.116E-01 13 F= -.51079227E+03 E0= -.51079227E+03 d E =-.137231E+01 trial-energy change: -1.372306 1 .order -1.403997 -3.465173 0.657179 step: 0.5958(harm= 0.6003) dis= 0.04273 next Energy= -510.846897 (dE=-0.143E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505317027893E+03 -0.43129E-01 -0.13327E+01 3264 0.844E+00 0.130E+00 DAV: 2 -0.505320176600E+03 -0.31487E-02 -0.27878E-01 4032 0.119E+00 0.480E-01 DAV: 3 -0.505317307767E+03 0.28688E-02 -0.59022E-03 3840 0.210E-01 0.266E-01 DAV: 4 -0.505316597373E+03 0.71039E-03 -0.51648E-03 3776 0.190E-01 14 F= -.51084739E+03 E0= -.51084739E+03 d E =-.142743E+01 curvature: -0.40 expect dE=-0.714E+00 dE for cont linesearch -0.266E-04 trial: gam= 0.34056 g(F)= 0.177E+01 g(S)= 0.142E-01 ort = 0.208E-01 (trialstep = 0.691E+00) search vector abs. value= 0.255E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505017487448E+03 0.29982E+00 -0.11460E+02 3200 0.265E+01 0.748E+00 DAV: 2 -0.505268570806E+03 -0.25108E+00 -0.32959E+00 4032 0.418E+00 0.281E+00 DAV: 3 -0.505212761172E+03 0.55810E-01 -0.15584E-01 3840 0.123E+00 0.913E-01 DAV: 4 -0.505205088942E+03 0.76722E-02 -0.36137E-02 4000 0.577E-01 0.382E-01 DAV: 5 -0.505203937168E+03 0.11518E-02 -0.73087E-03 3968 0.265E-01 0.209E-01 DAV: 6 -0.505203143150E+03 0.79402E-03 -0.99024E-04 2912 0.154E-01 15 F= -.51071286E+03 E0= -.51071286E+03 d E =0.134536E+00 trial-energy change: 0.134536 1 .order 0.073499 -1.239353 1.386351 step: 0.3022(harm= 0.3259) dis= 0.02176 next Energy= -511.113495 (dE=-0.266E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505528347254E+03 -0.32441E+00 -0.36092E+01 3136 0.149E+01 0.332E+00 DAV: 2 -0.505611543543E+03 -0.83196E-01 -0.10826E+00 4000 0.238E+00 0.190E+00 DAV: 3 -0.505595355400E+03 0.16188E-01 -0.39675E-02 4000 0.604E-01 0.996E-01 DAV: 4 -0.505591745299E+03 0.36101E-02 -0.13243E-02 3840 0.366E-01 0.245E-01 DAV: 5 -0.505591782668E+03 -0.37369E-04 -0.29851E-03 3584 0.157E-01 16 F= -.51111286E+03 E0= -.51111286E+03 d E =-.265470E+00 curvature: -0.23 expect dE=-0.655E-01 dE for cont linesearch -0.108E-05 trial: gam= 0.16160 g(F)= 0.223E+00 g(S)= 0.611E-01 ort = 0.346E-02 (trialstep = 0.613E+00) search vector abs. value= 0.352E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505670909299E+03 -0.79164E-01 -0.13730E+01 3136 0.910E+00 0.365E+00 DAV: 2 -0.505637531676E+03 0.33378E-01 -0.39871E-01 4032 0.153E+00 0.160E+00 DAV: 3 -0.505632210902E+03 0.53208E-02 -0.50916E-02 3808 0.507E-01 0.551E-01 DAV: 4 -0.505630802633E+03 0.14083E-02 -0.91703E-03 4000 0.257E-01 0.149E-01 DAV: 5 -0.505630800071E+03 0.25618E-05 -0.64468E-04 2240 0.713E-02 17 F= -.51118309E+03 E0= -.51118309E+03 d E =-.702237E-01 trial-energy change: -0.070224 1 .order -0.071007 -0.174418 0.032403 step: 0.5168(harm= 0.5168) dis= 0.00865 next Energy= -511.186408 (dE=-0.735E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505639330271E+03 -0.85276E-02 -0.33695E-01 3584 0.143E+00 0.585E-01 DAV: 2 -0.505638420378E+03 0.90989E-03 -0.98731E-03 4032 0.242E-01 18 F= -.51118578E+03 E0= -.51118578E+03 d E =-.729194E-01 curvature: -0.32 expect dE=-0.743E-01 dE for cont linesearch -0.107E-03 trial: gam= 0.85119 g(F)= 0.203E+00 g(S)= 0.294E-01 ort =-0.109E-01 (trialstep = 0.445E+00) search vector abs. value= 0.469E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505744303036E+03 -0.10497E+00 -0.85189E+00 3136 0.704E+00 0.205E+00 DAV: 2 -0.505690274328E+03 0.54029E-01 -0.25743E-01 3872 0.121E+00 0.664E-01 DAV: 3 -0.505685914758E+03 0.43596E-02 -0.36569E-02 3808 0.419E-01 0.280E-01 DAV: 4 -0.505685194295E+03 0.72046E-03 -0.31380E-03 3776 0.145E-01 19 F= -.51127001E+03 E0= -.51127001E+03 d E =-.842300E-01 trial-energy change: -0.084230 1 .order -0.082178 -0.099475 -0.064881 step: 1.2803(harm= 1.2803) dis= 0.02469 next Energy= -511.328801 (dE=-0.143E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505860064757E+03 -0.17415E+00 -0.29731E+01 3136 0.132E+01 0.391E+00 DAV: 2 -0.505676509351E+03 0.18356E+00 -0.89998E-01 3872 0.226E+00 0.129E+00 DAV: 3 -0.505660836353E+03 0.15673E-01 -0.12454E-01 3808 0.782E-01 0.544E-01 DAV: 4 -0.505658214718E+03 0.26216E-02 -0.11633E-02 3936 0.283E-01 0.292E-01 DAV: 5 -0.505657720500E+03 0.49422E-03 -0.14250E-03 2688 0.126E-01 20 F= -.51131352E+03 E0= -.51131352E+03 d E =-.127735E+00 curvature: -1.34 expect dE=-0.905E+00 dE for cont linesearch -0.483E-02 trial: gam= 3.10460 g(F)= 0.663E+00 g(S)= 0.109E-01 ort =-0.411E-01 (trialstep = 0.581E-01) search vector abs. value= 0.494E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505683994508E+03 -0.25780E-01 -0.15224E+00 3392 0.298E+00 0.794E-01 DAV: 2 -0.505675064311E+03 0.89302E-02 -0.47304E-02 4000 0.513E-01 0.327E-01 DAV: 3 -0.505674139528E+03 0.92478E-03 -0.43473E-03 3840 0.151E-01 21 F= -.51134408E+03 E0= -.51134408E+03 d E =-.305626E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.030563 1 .order -0.030192 -0.031752 -0.028632 step: 0.2326(harm= 0.5918) dis= 0.01391 next Energy= -511.475117 (dE=-0.162E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505792432123E+03 -0.11737E+00 -0.13652E+01 3136 0.895E+00 0.238E+00 DAV: 2 -0.505710902391E+03 0.81530E-01 -0.43008E-01 4000 0.155E+00 0.927E-01 DAV: 3 -0.505702415563E+03 0.84868E-02 -0.39598E-02 3808 0.458E-01 0.310E-01 DAV: 4 -0.505701479500E+03 0.93606E-03 -0.43895E-03 3840 0.184E-01 22 F= -.51141404E+03 E0= -.51141404E+03 d E =-.100527E+00 curvature: -1.46 expect dE=-0.613E+00 dE for cont linesearch -0.341E-01 ZBRENT: increasing intervall opt : 0.5814 next Energy= -511.478930 (dE=-0.165E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.506012559925E+03 -0.31014E+00 -0.54573E+01 3136 0.179E+01 0.474E+00 DAV: 2 -0.505692592514E+03 0.31997E+00 -0.17732E+00 3936 0.312E+00 0.182E+00 DAV: 3 -0.505660026565E+03 0.32566E-01 -0.15160E-01 3808 0.903E-01 0.622E-01 DAV: 4 -0.505656256400E+03 0.37702E-02 -0.17737E-02 3968 0.374E-01 0.336E-01 DAV: 5 -0.505655748801E+03 0.50760E-03 -0.31980E-03 3552 0.147E-01 23 F= -.51145438E+03 E0= -.51145438E+03 d E =-.140865E+00 curvature: -2.78 expect dE=-0.922E+00 dE for cont linesearch -0.439E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5093 next Energy= -511.457560 (dE=-0.144E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505689213568E+03 -0.32957E-01 -0.23035E+00 3136 0.368E+00 0.895E-01 DAV: 2 -0.505677810292E+03 0.11403E-01 -0.66828E-02 3936 0.616E-01 0.334E-01 DAV: 3 -0.505676466779E+03 0.13435E-02 -0.63409E-03 3808 0.185E-01 0.109E-01 DAV: 4 -0.505676338531E+03 0.12825E-03 -0.57815E-04 2240 0.675E-02 24 F= -.51145712E+03 E0= -.51145712E+03 d E =-.143602E+00 curvature: -2.02 expect dE=-0.648E+00 dE for cont linesearch -0.802E-05 trial: gam= 0.02111 g(F)= 0.300E+00 g(S)= 0.220E-01 ort =-0.443E-02 (trialstep = 0.148E+00) search vector abs. value= 0.324E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505715371915E+03 -0.38905E-01 -0.11814E+00 3328 0.268E+00 0.595E-01 DAV: 2 -0.505717442987E+03 -0.20711E-02 -0.31482E-02 4000 0.428E-01 0.354E-01 DAV: 3 -0.505716959604E+03 0.48338E-03 -0.14312E-03 2752 0.118E-01 25 F= -.51149356E+03 E0= -.51149356E+03 d E =-.364385E-01 trial-energy change: -0.036438 1 .order -0.036573 -0.047710 -0.025436 step: 0.3178(harm= 0.3178) dis= 0.00710 next Energy= -511.508214 (dE=-0.511E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505734464689E+03 -0.17022E-01 -0.15174E+00 3520 0.303E+00 0.722E-01 DAV: 2 -0.505736966579E+03 -0.25019E-02 -0.38412E-02 4032 0.473E-01 0.432E-01 DAV: 3 -0.505736374843E+03 0.59174E-03 -0.19851E-03 3072 0.138E-01 26 F= -.51150820E+03 E0= -.51150820E+03 d E =-.510840E-01 curvature: -0.16 expect dE=-0.138E-01 dE for cont linesearch -0.535E-05 trial: gam= 0.25823 g(F)= 0.842E-01 g(S)= 0.185E-02 ort = 0.329E-02 (trialstep = 0.182E+00) search vector abs. value= 0.109E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505750605197E+03 -0.13639E-01 -0.48353E-01 3328 0.170E+00 0.300E-01 DAV: 2 -0.505751051932E+03 -0.44673E-03 -0.93366E-03 4000 0.249E-01 27 F= -.51152233E+03 E0= -.51152233E+03 d E =-.141292E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.014129 1 .order -0.014151 -0.015846 -0.012455 step: 0.7291(harm= 0.8518) dis= 0.00807 next Energy= -511.545231 (dE=-0.370E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505768955209E+03 -0.18350E-01 -0.43222E+00 3136 0.508E+00 0.841E-01 DAV: 2 -0.505772538664E+03 -0.35835E-02 -0.80173E-02 4000 0.720E-01 0.515E-01 DAV: 3 -0.505771333164E+03 0.12055E-02 -0.40706E-03 3904 0.179E-01 0.293E-01 DAV: 4 -0.505770811712E+03 0.52145E-03 -0.19715E-03 2880 0.149E-01 28 F= -.51154049E+03 E0= -.51154049E+03 d E =-.322841E-01 curvature: -0.52 expect dE=-0.407E-01 dE for cont linesearch -0.338E-07 trial: gam= 0.92854 g(F)= 0.772E-01 g(S)= 0.141E-02 ort =-0.845E-04 (trialstep = 0.185E+00) search vector abs. value= 0.173E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505781866182E+03 -0.10533E-01 -0.75680E-01 3264 0.209E+00 0.457E-01 DAV: 2 -0.505783073381E+03 -0.12072E-02 -0.16325E-02 3872 0.302E-01 0.144E-01 DAV: 3 -0.505782878794E+03 0.19459E-03 -0.45497E-04 2272 0.645E-02 29 F= -.51155253E+03 E0= -.51155253E+03 d E =-.120388E-01 trial-energy change: -0.012039 1 .order -0.012068 -0.014500 -0.009637 step: 0.5505(harm= 0.5505) dis= 0.00792 next Energy= -511.562103 (dE=-0.216E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505787004320E+03 -0.39309E-02 -0.29453E+00 3136 0.412E+00 0.875E-01 DAV: 2 -0.505791694951E+03 -0.46906E-02 -0.61322E-02 4000 0.579E-01 0.290E-01 DAV: 3 -0.505790919537E+03 0.77541E-03 -0.16259E-03 2784 0.119E-01 30 F= -.51156056E+03 E0= -.51156056E+03 d E =-.200780E-01 curvature: -0.61 expect dE=-0.207E-01 dE for cont linesearch -0.126E-03 trial: gam= 0.52026 g(F)= 0.335E-01 g(S)= 0.639E-03 ort =-0.599E-02 (trialstep = 0.258E+00) search vector abs. value= 0.747E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505798135394E+03 -0.64404E-02 -0.52311E-01 3392 0.173E+00 0.282E-01 DAV: 2 -0.505798825392E+03 -0.69000E-03 -0.94109E-03 4032 0.227E-01 31 F= -.51156715E+03 E0= -.51156715E+03 d E =-.658798E-02 trial-energy change: -0.006588 1 .order -0.006631 -0.008006 -0.005256 step: 0.7505(harm= 0.7505) dis= 0.00642 next Energy= -511.572217 (dE=-0.117E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505804018883E+03 -0.58835E-02 -0.19271E+00 3136 0.331E+00 0.571E-01 DAV: 2 -0.505806411420E+03 -0.23925E-02 -0.34338E-02 4032 0.432E-01 0.368E-01 DAV: 3 -0.505805858629E+03 0.55279E-03 -0.98929E-04 2368 0.102E-01 32 F= -.51157169E+03 E0= -.51157169E+03 d E =-.111256E-01 curvature: -0.90 expect dE=-0.349E-01 dE for cont linesearch -0.371E-05 trial: gam= 0.95392 g(F)= 0.385E-01 g(S)= 0.127E-03 ort =-0.554E-03 (trialstep = 0.252E+00) search vector abs. value= 0.106E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505813934027E+03 -0.75226E-02 -0.76510E-01 3200 0.212E+00 0.342E-01 DAV: 2 -0.505814961343E+03 -0.10273E-02 -0.14191E-02 4000 0.286E-01 0.123E-01 DAV: 3 -0.505814802760E+03 0.15858E-03 -0.37945E-04 2240 0.581E-02 33 F= -.51157939E+03 E0= -.51157939E+03 d E =-.770318E-02 trial-energy change: -0.007703 1 .order -0.007817 -0.009615 -0.006020 step: 0.6742(harm= 0.6742) dis= 0.00694 next Energy= -511.584547 (dE=-0.129E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505818836955E+03 -0.38756E-02 -0.21543E+00 3136 0.355E+00 0.569E-01 DAV: 2 -0.505821753982E+03 -0.29170E-02 -0.39909E-02 4000 0.479E-01 0.211E-01 DAV: 3 -0.505821279201E+03 0.47478E-03 -0.10262E-03 2336 0.975E-02 34 F= -.51158379E+03 E0= -.51158379E+03 d E =-.121048E-01 curvature: -0.93 expect dE=-0.272E-01 dE for cont linesearch -0.767E-05 trial: gam= 0.80910 g(F)= 0.286E-01 g(S)= 0.609E-03 ort =-0.932E-03 (trialstep = 0.337E+00) search vector abs. value= 0.968E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505827085000E+03 -0.53310E-02 -0.13108E+00 3200 0.278E+00 0.388E-01 DAV: 2 -0.505828634181E+03 -0.15492E-02 -0.23931E-02 4000 0.380E-01 0.269E-01 DAV: 3 -0.505828354252E+03 0.27993E-03 -0.65621E-04 2272 0.733E-02 35 F= -.51159041E+03 E0= -.51159041E+03 d E =-.661480E-02 trial-energy change: -0.006615 1 .order -0.007075 -0.009566 -0.004584 step: 0.6462(harm= 0.6462) dis= 0.00751 next Energy= -511.592979 (dE=-0.918E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505829073122E+03 -0.43894E-03 -0.10990E+00 3200 0.254E+00 0.362E-01 DAV: 2 -0.505830302663E+03 -0.12295E-02 -0.19525E-02 4000 0.345E-01 0.252E-01 DAV: 3 -0.505830075987E+03 0.22668E-03 -0.55569E-04 2240 0.674E-02 36 F= -.51159171E+03 E0= -.51159171E+03 d E =-.791951E-02 curvature: -1.10 expect dE=-0.230E-01 dE for cont linesearch -0.182E-04 trial: gam= 0.70334 g(F)= 0.193E-01 g(S)= 0.163E-02 ort =-0.127E-02 (trialstep = 0.398E+00) search vector abs. value= 0.670E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505833811785E+03 -0.35091E-02 -0.57460E-01 3200 0.185E+00 0.274E-01 DAV: 2 -0.505833664526E+03 0.14726E-03 -0.94779E-03 3968 0.237E-01 37 F= -.51159785E+03 E0= -.51159785E+03 d E =-.613082E-02 trial-energy change: -0.006131 1 .order -0.006605 -0.007977 -0.005233 step: 1.1582(harm= 1.1582) dis= 0.01060 next Energy= -511.603309 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505832692608E+03 0.11192E-02 -0.21152E+00 3136 0.354E+00 0.556E-01 DAV: 2 -0.505831928818E+03 0.76379E-03 -0.35168E-02 3936 0.456E-01 0.291E-01 DAV: 3 -0.505831025148E+03 0.90367E-03 -0.30565E-03 3552 0.141E-01 38 F= -.51160012E+03 E0= -.51160012E+03 d E =-.840630E-02 curvature: -1.94 expect dE=-0.872E-01 dE for cont linesearch -0.832E-03 ZBRENT: interpolating opt : 0.9380 next Energy= -511.600711 (dE=-0.900E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505832874473E+03 -0.94566E-03 -0.18168E-01 3328 0.104E+00 0.127E-01 DAV: 2 -0.505832916898E+03 -0.42424E-04 -0.33235E-03 3424 0.140E-01 39 F= -.51160058E+03 E0= -.51160058E+03 d E =-.886452E-02 curvature: -1.38 expect dE=-0.405E-01 dE for cont linesearch -0.222E-04 trial: gam= 1.29809 g(F)= 0.272E-01 g(S)= 0.219E-02 ort =-0.104E-02 (trialstep = 0.243E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505833482620E+03 -0.60815E-03 -0.67433E-01 3264 0.199E+00 0.367E-01 DAV: 2 -0.505833373642E+03 0.10898E-03 -0.13330E-02 3968 0.280E-01 0.170E-01 DAV: 3 -0.505833148581E+03 0.22506E-03 -0.97435E-04 2240 0.775E-02 40 F= -.51160621E+03 E0= -.51160621E+03 d E =-.562806E-02 trial-energy change: -0.005628 1 .order -0.005396 -0.006821 -0.003972 step: 0.5817(harm= 0.5817) dis= 0.00768 next Energy= -511.608743 (dE=-0.816E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505829221687E+03 0.41520E-02 -0.12953E+00 3264 0.276E+00 0.541E-01 DAV: 2 -0.505828769343E+03 0.45234E-03 -0.24718E-02 4032 0.383E-01 0.267E-01 DAV: 3 -0.505828255947E+03 0.51340E-03 -0.20595E-03 2720 0.114E-01 41 F= -.51160887E+03 E0= -.51160887E+03 d E =-.829277E-02 curvature: -1.45 expect dE=-0.265E-01 dE for cont linesearch -0.521E-04 trial: gam= 0.73214 g(F)= 0.177E-01 g(S)= 0.568E-03 ort =-0.224E-02 (trialstep = 0.311E+00) search vector abs. value= 0.899E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505826363579E+03 0.24058E-02 -0.80349E-01 3264 0.217E+00 0.424E-01 DAV: 2 -0.505825557321E+03 0.80626E-03 -0.16531E-02 4000 0.316E-01 0.167E-01 DAV: 3 -0.505825205281E+03 0.35204E-03 -0.11255E-03 2304 0.879E-02 42 F= -.51161287E+03 E0= -.51161287E+03 d E =-.400085E-02 trial-energy change: -0.004001 1 .order -0.004000 -0.005172 -0.002829 step: 0.6858(harm= 0.6858) dis= 0.00708 next Energy= -511.614579 (dE=-0.571E-02) reached required accuracy - stopping structural energy minimisation