iterations/neb0_image05_iter28_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423579729889E+04 0.42358E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.424967968808E+03 -0.46608E+04 -0.45651E+04 3351 0.329E+02
DAV: 3 -0.941048369476E+03 -0.51608E+03 -0.51377E+03 3120 0.118E+02
DAV: 4 -0.953467974980E+03 -0.12420E+02 -0.12372E+02 3192 0.196E+01
DAV: 5 -0.953877014510E+03 -0.40904E+00 -0.40847E+00 3183 0.322E+00 0.810E+01
DAV: 6 -0.845715040199E+03 0.10816E+03 -0.47086E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845293978139E+03 0.42106E+00 -0.14492E+01 3543 0.606E+00 0.145E+01
DAV: 8 -0.844956272501E+03 0.33771E+00 -0.95852E-01 3156 0.238E+00 0.598E+00
DAV: 9 -0.844893676693E+03 0.62596E-01 -0.42680E-01 3192 0.152E+00 0.857E-01
DAV: 10 -0.844889102736E+03 0.45740E-02 -0.69102E-02 3102 0.618E-01 0.604E-01
DAV: 11 -0.844878782169E+03 0.10321E-01 -0.90838E-03 3453 0.339E-01 0.434E-01
DAV: 12 -0.844880883378E+03 -0.21012E-02 -0.12111E-02 4380 0.477E-01 0.908E-01
DAV: 13 -0.844872393168E+03 0.84902E-02 -0.83529E-03 3084 0.228E-01 0.792E-01
DAV: 14 -0.844865001373E+03 0.73918E-02 -0.91193E-03 3696 0.294E-01 0.176E-01
DAV: 15 -0.844865253491E+03 -0.25212E-03 -0.25171E-03 3327 0.240E-01 0.260E-01
DAV: 16 -0.844868426044E+03 -0.31726E-02 -0.10463E-03 3687 0.236E-01 0.330E-01
DAV: 17 -0.844868812043E+03 -0.38600E-03 -0.16263E-03 3534 0.130E-01 0.125E-01
DAV: 18 -0.844872893192E+03 -0.40811E-02 -0.17651E-03 3003 0.173E-01 0.159E-01
DAV: 19 -0.844876485805E+03 -0.35926E-02 -0.98342E-04 3804 0.206E-01 0.112E-01
DAV: 20 -0.844879620817E+03 -0.31350E-02 -0.59809E-04 3804 0.230E-01 0.116E-01
DAV: 21 -0.844881938228E+03 -0.23174E-02 -0.69862E-04 3912 0.264E-01 0.135E-01
DAV: 22 -0.844883438254E+03 -0.15000E-02 -0.13371E-03 3624 0.242E-01 0.153E-01
DAV: 23 -0.844882567746E+03 0.87051E-03 -0.16324E-03 3102 0.203E-01 0.156E-01
DAV: 24 -0.844882630374E+03 -0.62628E-04 -0.30414E-04 3129 0.271E-02 0.145E-01
DAV: 25 -0.844882384278E+03 0.24610E-03 -0.14762E-05 2193 0.664E-02 0.143E-01
DAV: 26 -0.844881142811E+03 0.12415E-02 -0.82265E-04 4659 0.425E-01 0.111E-01
DAV: 27 -0.844880535876E+03 0.60693E-03 -0.21859E-03 4056 0.265E-01 0.120E-01
DAV: 28 -0.844880416322E+03 0.11955E-03 -0.16125E-03 3138 0.108E-01 0.124E-01
DAV: 29 -0.844880048648E+03 0.36767E-03 -0.11451E-05 2787 0.813E-02 0.157E-01
DAV: 30 -0.844876197753E+03 0.38509E-02 0.20319E-04 4506 0.324E-01 0.392E-01
DAV: 31 -0.844879150635E+03 -0.29529E-02 0.42273E-04 3966 0.234E-01 0.197E-01
DAV: 32 -0.844880664208E+03 -0.15136E-02 -0.12935E-04 3867 0.136E-01 0.141E-01
DAV: 33 -0.844881302827E+03 -0.63862E-03 -0.17400E-04 4056 0.963E-02 0.117E-01
DAV: 34 -0.844881539470E+03 -0.23664E-03 -0.16036E-04 3309 0.564E-02 0.109E-01
DAV: 35 -0.844881621177E+03 -0.81707E-04 -0.70415E-05 3048 0.246E-02 0.108E-01
DAV: 36 -0.844881760747E+03 -0.13957E-03 0.31283E-06 2013 0.376E-02 0.993E-02
DAV: 37 -0.844881986518E+03 -0.22577E-03 -0.28681E-05 2940 0.708E-02 0.905E-02
DAV: 38 -0.844882055312E+03 -0.68794E-04 -0.74622E-05 2949 0.281E-02 0.914E-02
DAV: 39 -0.844882052761E+03 0.25508E-05 -0.24611E-05 2220 0.952E-03
1 F= -.84488205E+03 E0= -.84489258E+03 d E =0.315866E-01