iterations/neb0_image01_iter68_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 0.423239738713E+04 0.42324E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430680097547E+03 -0.46631E+04 -0.45601E+04 3366 0.329E+02
DAV: 3 -0.943536034384E+03 -0.51286E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955741415729E+03 -0.12205E+02 -0.12161E+02 3192 0.195E+01
DAV: 5 -0.956136413187E+03 -0.39500E+00 -0.39447E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848060012862E+03 0.10808E+03 -0.47095E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847590451501E+03 0.46956E+00 -0.14393E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847252041630E+03 0.33841E+00 -0.95742E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847205179981E+03 0.46862E-01 -0.41131E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847211512071E+03 -0.63321E-02 -0.70303E-02 3156 0.595E-01 0.587E-01
DAV: 11 -0.847211290800E+03 0.22127E-03 -0.64343E-03 3120 0.208E-01 0.330E-01
DAV: 12 -0.847212737732E+03 -0.14469E-02 -0.70552E-03 3048 0.244E-01 0.117E-01
DAV: 13 -0.847216156334E+03 -0.34186E-02 -0.43715E-03 3219 0.209E-01 0.135E-01
DAV: 14 -0.847220171261E+03 -0.40149E-02 -0.27986E-03 3120 0.137E-01 0.937E-02
DAV: 15 -0.847225117574E+03 -0.49463E-02 -0.12423E-03 3048 0.877E-02 0.364E-02
DAV: 16 -0.847227312522E+03 -0.21949E-02 -0.40434E-04 3138 0.478E-02 0.368E-02
DAV: 17 -0.847228353866E+03 -0.10413E-02 -0.19305E-04 3084 0.334E-02 0.249E-02
DAV: 18 -0.847229085987E+03 -0.73212E-03 -0.27298E-05 2346 0.184E-02 0.135E-02
DAV: 19 -0.847229643465E+03 -0.55748E-03 -0.40828E-05 2697 0.211E-02 0.734E-03
DAV: 20 -0.847229738295E+03 -0.94830E-04 -0.33041E-05 2706 0.146E-02 0.695E-03
DAV: 21 -0.847229771005E+03 -0.32710E-04 -0.33907E-06 2004 0.427E-03 0.598E-03
DAV: 22 -0.847229790887E+03 -0.19882E-04 -0.20451E-06 1995 0.334E-03 0.281E-03
DAV: 23 -0.847229799591E+03 -0.87044E-05 -0.16456E-06 1977 0.310E-03
1 F= -.84722980E+03 E0= -.84723366E+03 d E =0.115958E-01