iterations/neb0_image09_iter43_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 0.423671588003E+04 0.42367E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427748347860E+03 -0.46645E+04 -0.45645E+04 3366 0.329E+02
DAV: 3 -0.942926834478E+03 -0.51518E+03 -0.51301E+03 3120 0.118E+02
DAV: 4 -0.955226542662E+03 -0.12300E+02 -0.12254E+02 3183 0.196E+01
DAV: 5 -0.955630851869E+03 -0.40431E+00 -0.40378E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847627857160E+03 0.10800E+03 -0.47142E+02 3048 0.348E+01 0.376E+01
DAV: 7 -0.847070941940E+03 0.55692E+00 -0.14646E+01 3516 0.623E+00 0.148E+01
DAV: 8 -0.846728715757E+03 0.34223E+00 -0.17574E+00 3237 0.358E+00 0.608E+00
DAV: 9 -0.846648874059E+03 0.79842E-01 -0.70599E-01 3246 0.207E+00 0.157E+00
DAV: 10 -0.846630674849E+03 0.18199E-01 -0.16039E-01 3534 0.123E+00 0.121E+00
DAV: 11 -0.846598061365E+03 0.32613E-01 -0.61021E-02 3462 0.785E-01 0.818E-01
DAV: 12 -0.846597078825E+03 0.98254E-03 -0.18205E-01 4137 0.103E+00 0.131E+00
DAV: 13 -0.846577161867E+03 0.19917E-01 -0.91216E-02 3543 0.617E-01 0.441E-01
DAV: 14 -0.846573856825E+03 0.33050E-02 -0.18335E-02 3066 0.325E-01 0.296E-01
DAV: 15 -0.846572176138E+03 0.16807E-02 -0.14530E-02 3489 0.444E-01 0.353E-01
DAV: 16 -0.846571522151E+03 0.65399E-03 -0.10924E-02 3084 0.213E-01 0.306E-01
DAV: 17 -0.846571978383E+03 -0.45623E-03 -0.34586E-03 3156 0.120E-01 0.265E-01
DAV: 18 -0.846573192275E+03 -0.12139E-02 -0.39732E-03 3111 0.148E-01 0.114E-01
DAV: 19 -0.846576364573E+03 -0.31723E-02 -0.27236E-03 3039 0.136E-01 0.819E-02
DAV: 20 -0.846578808249E+03 -0.24437E-02 -0.11024E-03 3111 0.759E-02 0.643E-02
DAV: 21 -0.846580861198E+03 -0.20529E-02 -0.52965E-04 3093 0.575E-02 0.407E-02
DAV: 22 -0.846582307852E+03 -0.14467E-02 -0.22111E-04 3093 0.330E-02 0.300E-02
DAV: 23 -0.846583297060E+03 -0.98921E-03 -0.89998E-05 2976 0.257E-02 0.160E-02
DAV: 24 -0.846583773900E+03 -0.47684E-03 -0.60153E-05 2715 0.185E-02 0.181E-02
DAV: 25 -0.846584079680E+03 -0.30578E-03 -0.38482E-05 2004 0.201E-02 0.109E-02
DAV: 26 -0.846584200615E+03 -0.12094E-03 -0.13664E-05 1986 0.806E-03 0.673E-03
DAV: 27 -0.846584259723E+03 -0.59108E-04 -0.46855E-06 1968 0.517E-03 0.306E-03
DAV: 28 -0.846584301763E+03 -0.42040E-04 -0.28460E-06 1968 0.458E-03 0.318E-03
DAV: 29 -0.846584312714E+03 -0.10951E-04 -0.21430E-06 1995 0.345E-03 0.212E-03
DAV: 30 -0.846584316031E+03 -0.33173E-05 -0.74000E-07 2004 0.196E-03
1 F= -.84658432E+03 E0= -.84663413E+03 d E =0.149452E+00