iterations/neb0_image07_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 0.423755964806E+04 0.42376E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426960448377E+03 -0.46645E+04 -0.45668E+04 3351 0.329E+02
DAV: 3 -0.942605156182E+03 -0.51564E+03 -0.51339E+03 3120 0.118E+02
DAV: 4 -0.954947667229E+03 -0.12343E+02 -0.12296E+02 3183 0.196E+01
DAV: 5 -0.955353185814E+03 -0.40552E+00 -0.40496E+00 3183 0.321E+00 0.812E+01
DAV: 6 -0.847335126263E+03 0.10802E+03 -0.47056E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846819525723E+03 0.51560E+00 -0.14664E+01 3525 0.633E+00 0.147E+01
DAV: 8 -0.846456828106E+03 0.36270E+00 -0.10691E+00 3156 0.253E+00 0.590E+00
DAV: 9 -0.846406498485E+03 0.50330E-01 -0.60842E-01 3255 0.232E+00 0.154E+00
DAV: 10 -0.846365371324E+03 0.41127E-01 -0.16510E-01 3435 0.112E+00 0.148E+00
DAV: 11 -0.846352924918E+03 0.12446E-01 -0.20073E-01 3363 0.856E-01 0.101E+00
DAV: 12 -0.846342240223E+03 0.10685E-01 -0.33327E-02 3192 0.563E-01 0.108E+00
DAV: 13 -0.846344965396E+03 -0.27252E-02 -0.10390E-01 3939 0.600E-01 0.928E-01
DAV: 14 -0.846331412603E+03 0.13553E-01 -0.20624E-02 3192 0.369E-01 0.673E-01
DAV: 15 -0.846325860382E+03 0.55522E-02 -0.33246E-02 3750 0.311E-01 0.292E-01
DAV: 16 -0.846326305828E+03 -0.44545E-03 -0.58210E-03 3030 0.191E-01 0.157E-01
DAV: 17 -0.846328126174E+03 -0.18203E-02 -0.83362E-03 3084 0.175E-01 0.398E-01
DAV: 18 -0.846328178981E+03 -0.52807E-04 -0.33721E-03 3201 0.133E-01 0.104E-01
DAV: 19 -0.846331449692E+03 -0.32707E-02 -0.10350E-03 3048 0.820E-02 0.621E-02
DAV: 20 -0.846335623916E+03 -0.41742E-02 -0.74703E-04 3120 0.727E-02 0.666E-02
DAV: 21 -0.846337473378E+03 -0.18495E-02 -0.67485E-04 3246 0.531E-02 0.571E-02
DAV: 22 -0.846338124843E+03 -0.65146E-03 -0.13195E-04 3120 0.226E-02 0.257E-02
DAV: 23 -0.846338704610E+03 -0.57977E-03 -0.36845E-05 2400 0.157E-02 0.158E-02
DAV: 24 -0.846339243238E+03 -0.53863E-03 -0.27338E-05 2328 0.175E-02 0.685E-03
DAV: 25 -0.846339453105E+03 -0.20987E-03 -0.20422E-05 2022 0.123E-02 0.130E-02
DAV: 26 -0.846339517584E+03 -0.64479E-04 -0.12381E-05 1986 0.833E-03 0.421E-03
DAV: 27 -0.846339552094E+03 -0.34510E-04 -0.48214E-06 1977 0.456E-03 0.841E-03
DAV: 28 -0.846339571477E+03 -0.19383E-04 -0.22048E-06 1986 0.328E-03 0.345E-03
DAV: 29 -0.846339583289E+03 -0.11812E-04 -0.17255E-06 1950 0.300E-03 0.144E-03
DAV: 30 -0.846339585020E+03 -0.17313E-05 -0.55496E-07 2013 0.189E-03
1 F= -.84633959E+03 E0= -.84638793E+03 d E =0.145039E+00