iterations/neb0_image09_iter37_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 0.423640638566E+04 0.42364E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426493908836E+03 -0.46629E+04 -0.45625E+04 3357 0.329E+02
DAV: 3 -0.942813256501E+03 -0.51632E+03 -0.51413E+03 3120 0.118E+02
DAV: 4 -0.955193812641E+03 -0.12381E+02 -0.12335E+02 3183 0.197E+01
DAV: 5 -0.955601358224E+03 -0.40755E+00 -0.40700E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.847622422137E+03 0.10798E+03 -0.47121E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847053649694E+03 0.56877E+00 -0.14699E+01 3507 0.628E+00 0.148E+01
DAV: 8 -0.846721538577E+03 0.33211E+00 -0.19220E+00 3264 0.366E+00 0.610E+00
DAV: 9 -0.846646675136E+03 0.74863E-01 -0.75550E-01 3246 0.217E+00 0.157E+00
DAV: 10 -0.846614825553E+03 0.31850E-01 -0.15257E-01 3417 0.117E+00 0.108E+00
DAV: 11 -0.846596440677E+03 0.18385E-01 -0.66369E-02 3345 0.733E-01 0.928E-01
DAV: 12 -0.846575373874E+03 0.21067E-01 -0.59539E-02 4155 0.920E-01 0.871E-01
DAV: 13 -0.846569220330E+03 0.61535E-02 -0.32361E-02 3480 0.458E-01 0.485E-01
DAV: 14 -0.846565610314E+03 0.36100E-02 -0.19731E-02 3228 0.405E-01 0.503E-01
DAV: 15 -0.846563914065E+03 0.16962E-02 -0.37817E-02 3822 0.298E-01 0.346E-01
DAV: 16 -0.846562702912E+03 0.12112E-02 -0.18291E-02 3012 0.430E-01 0.360E-01
DAV: 17 -0.846562152662E+03 0.55025E-03 -0.84485E-03 3084 0.182E-01 0.159E-01
DAV: 18 -0.846565011324E+03 -0.28587E-02 -0.26491E-03 3084 0.153E-01 0.176E-01
DAV: 19 -0.846567144341E+03 -0.21330E-02 -0.29009E-03 3255 0.164E-01 0.817E-02
DAV: 20 -0.846570828776E+03 -0.36844E-02 -0.14678E-03 3075 0.927E-02 0.145E-01
DAV: 21 -0.846571723660E+03 -0.89488E-03 -0.55067E-04 3264 0.548E-02 0.628E-02
DAV: 22 -0.846572954276E+03 -0.12306E-02 -0.50294E-04 3075 0.480E-02 0.337E-02
DAV: 23 -0.846573889555E+03 -0.93528E-03 -0.10954E-04 3102 0.262E-02 0.214E-02
DAV: 24 -0.846574221802E+03 -0.33225E-03 -0.50292E-05 2481 0.177E-02 0.228E-02
DAV: 25 -0.846574618080E+03 -0.39628E-03 -0.41752E-05 2211 0.159E-02 0.103E-02
DAV: 26 -0.846574798538E+03 -0.18046E-03 -0.20841E-05 1986 0.156E-02 0.119E-02
DAV: 27 -0.846574841316E+03 -0.42778E-04 -0.15408E-05 1986 0.778E-03 0.870E-03
DAV: 28 -0.846574868974E+03 -0.27658E-04 -0.32368E-06 1968 0.445E-03 0.538E-03
DAV: 29 -0.846574884702E+03 -0.15728E-04 -0.23131E-06 1968 0.399E-03 0.242E-03
DAV: 30 -0.846574889485E+03 -0.47826E-05 -0.10642E-06 1986 0.228E-03
1 F= -.84657489E+03 E0= -.84662379E+03 d E =0.146713E+00