iterations/neb0_image04_iter48_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 0.423871368054E+04 0.42387E+04 -0.23869E+05 2892 0.117E+03
DAV: 2 -0.428540961188E+03 -0.46673E+04 -0.45713E+04 3357 0.329E+02
DAV: 3 -0.942736696258E+03 -0.51420E+03 -0.51196E+03 3120 0.117E+02
DAV: 4 -0.955053666193E+03 -0.12317E+02 -0.12270E+02 3192 0.196E+01
DAV: 5 -0.955459083593E+03 -0.40542E+00 -0.40487E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847212370323E+03 0.10825E+03 -0.47074E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846739081464E+03 0.47329E+00 -0.14515E+01 3534 0.613E+00 0.146E+01
DAV: 8 -0.846406217277E+03 0.33286E+00 -0.96824E-01 3165 0.237E+00 0.595E+00
DAV: 9 -0.846357840588E+03 0.48377E-01 -0.40922E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846363165599E+03 -0.53250E-02 -0.74830E-02 3111 0.614E-01 0.602E-01
DAV: 11 -0.846362256582E+03 0.90902E-03 -0.66036E-03 3120 0.209E-01 0.348E-01
DAV: 12 -0.846362446668E+03 -0.19009E-03 -0.72408E-03 3057 0.246E-01 0.121E-01
DAV: 13 -0.846365435096E+03 -0.29884E-02 -0.45110E-03 3228 0.216E-01 0.138E-01
DAV: 14 -0.846369639719E+03 -0.42046E-02 -0.32230E-03 3075 0.152E-01 0.975E-02
DAV: 15 -0.846374250467E+03 -0.46107E-02 -0.11153E-03 3156 0.886E-02 0.345E-02
DAV: 16 -0.846376911594E+03 -0.26611E-02 -0.48515E-04 3084 0.534E-02 0.375E-02
DAV: 17 -0.846378058244E+03 -0.11466E-02 -0.23812E-04 3156 0.391E-02 0.261E-02
DAV: 18 -0.846378699067E+03 -0.64082E-03 -0.32213E-05 2481 0.194E-02 0.139E-02
DAV: 19 -0.846379317273E+03 -0.61821E-03 -0.40891E-05 2697 0.221E-02 0.711E-03
DAV: 20 -0.846379422704E+03 -0.10543E-03 -0.32106E-05 2706 0.141E-02 0.638E-03
DAV: 21 -0.846379470880E+03 -0.48176E-04 -0.32694E-06 1986 0.464E-03 0.554E-03
DAV: 22 -0.846379495435E+03 -0.24555E-04 -0.23066E-06 1986 0.340E-03 0.248E-03
DAV: 23 -0.846379504380E+03 -0.89451E-05 -0.15539E-06 1977 0.295E-03
1 F= -.84637950E+03 E0= -.84638337E+03 d E =0.115959E-01