iterations/neb0_image01_iter44_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 0.423171403654E+04 0.42317E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430725610281E+03 -0.46624E+04 -0.45594E+04 3360 0.329E+02
DAV: 3 -0.943517955521E+03 -0.51279E+03 -0.51058E+03 3120 0.117E+02
DAV: 4 -0.955727887534E+03 -0.12210E+02 -0.12164E+02 3183 0.195E+01
DAV: 5 -0.956129444578E+03 -0.40156E+00 -0.40102E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848034312914E+03 0.10810E+03 -0.47112E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847567000520E+03 0.46731E+00 -0.14389E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847230947275E+03 0.33605E+00 -0.95769E-01 3147 0.237E+00 0.592E+00
DAV: 9 -0.847185919611E+03 0.45028E-01 -0.40941E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847192438999E+03 -0.65194E-02 -0.70974E-02 3129 0.597E-01 0.588E-01
DAV: 11 -0.847192283725E+03 0.15527E-03 -0.64990E-03 3120 0.208E-01 0.332E-01
DAV: 12 -0.847193743959E+03 -0.14602E-02 -0.70506E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847197121539E+03 -0.33776E-02 -0.43015E-03 3201 0.208E-01 0.135E-01
DAV: 14 -0.847201090960E+03 -0.39694E-02 -0.28291E-03 3102 0.139E-01 0.941E-02
DAV: 15 -0.847205915649E+03 -0.48247E-02 -0.11971E-03 3057 0.867E-02 0.352E-02
DAV: 16 -0.847208175716E+03 -0.22601E-02 -0.41987E-04 3120 0.478E-02 0.367E-02
DAV: 17 -0.847209237853E+03 -0.10621E-02 -0.18819E-04 3084 0.336E-02 0.244E-02
DAV: 18 -0.847209963050E+03 -0.72520E-03 -0.27892E-05 2382 0.182E-02 0.135E-02
DAV: 19 -0.847210510023E+03 -0.54697E-03 -0.38238E-05 2661 0.206E-02 0.739E-03
DAV: 20 -0.847210607365E+03 -0.97342E-04 -0.32399E-05 2697 0.146E-02 0.668E-03
DAV: 21 -0.847210641799E+03 -0.34434E-04 -0.34229E-06 2004 0.444E-03 0.591E-03
DAV: 22 -0.847210661433E+03 -0.19635E-04 -0.20597E-06 1995 0.349E-03 0.279E-03
DAV: 23 -0.847210669200E+03 -0.77666E-05 -0.16236E-06 1995 0.306E-03
1 F= -.84721067E+03 E0= -.84721453E+03 d E =0.115958E-01