iterations/neb0_image04_iter23_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 0.423128286280E+04 0.42313E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.428727363270E+03 -0.46600E+04 -0.45656E+04 3360 0.329E+02
DAV: 3 -0.942043788596E+03 -0.51332E+03 -0.51105E+03 3120 0.117E+02
DAV: 4 -0.954342215887E+03 -0.12298E+02 -0.12251E+02 3192 0.196E+01
DAV: 5 -0.954746816970E+03 -0.40460E+00 -0.40403E+00 3192 0.321E+00 0.811E+01
DAV: 6 -0.846554676929E+03 0.10819E+03 -0.47112E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846102108483E+03 0.45257E+00 -0.14376E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.845775271830E+03 0.32684E+00 -0.96698E-01 3156 0.239E+00 0.596E+00
DAV: 9 -0.845733025133E+03 0.42247E-01 -0.41757E-01 3183 0.152E+00 0.856E-01
DAV: 10 -0.845737997350E+03 -0.49722E-02 -0.71413E-02 3102 0.599E-01 0.600E-01
DAV: 11 -0.845736760106E+03 0.12372E-02 -0.64764E-03 3111 0.212E-01 0.343E-01
DAV: 12 -0.845736249761E+03 0.51035E-03 -0.69879E-03 3129 0.252E-01 0.117E-01
DAV: 13 -0.845738225025E+03 -0.19753E-02 -0.42645E-03 3147 0.215E-01 0.135E-01
DAV: 14 -0.845741648845E+03 -0.34238E-02 -0.30634E-03 3093 0.149E-01 0.952E-02
DAV: 15 -0.845746218077E+03 -0.45692E-02 -0.12628E-03 3066 0.990E-02 0.402E-02
DAV: 16 -0.845748369225E+03 -0.21511E-02 -0.42626E-04 3093 0.514E-02 0.375E-02
DAV: 17 -0.845749470770E+03 -0.11015E-02 -0.22395E-04 3129 0.361E-02 0.252E-02
DAV: 18 -0.845750207761E+03 -0.73699E-03 -0.29420E-05 2445 0.182E-02 0.131E-02
DAV: 19 -0.845750803455E+03 -0.59569E-03 -0.37687E-05 2607 0.205E-02 0.757E-03
DAV: 20 -0.845750892582E+03 -0.89126E-04 -0.30639E-05 2652 0.137E-02 0.631E-03
DAV: 21 -0.845750938188E+03 -0.45607E-04 -0.32509E-06 1977 0.433E-03 0.562E-03
DAV: 22 -0.845750967004E+03 -0.28815E-04 -0.25177E-06 1977 0.381E-03 0.255E-03
DAV: 23 -0.845750976186E+03 -0.91824E-05 -0.17612E-06 1986 0.307E-03
1 F= -.84575098E+03 E0= -.84575484E+03 d E =0.115960E-01