iterations/neb0_image01_iter70_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 0.423250476457E+04 0.42325E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430676144909E+03 -0.46632E+04 -0.45603E+04 3366 0.329E+02
DAV: 3 -0.943544921174E+03 -0.51287E+03 -0.51065E+03 3120 0.117E+02
DAV: 4 -0.955749356845E+03 -0.12204E+02 -0.12160E+02 3192 0.195E+01
DAV: 5 -0.956144309744E+03 -0.39495E+00 -0.39443E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848060090187E+03 0.10808E+03 -0.47095E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847591360571E+03 0.46873E+00 -0.14416E+01 3543 0.607E+00 0.146E+01
DAV: 8 -0.847253222743E+03 0.33814E+00 -0.96159E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847206336942E+03 0.46886E-01 -0.41090E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847212669523E+03 -0.63326E-02 -0.70059E-02 3138 0.593E-01 0.588E-01
DAV: 11 -0.847212503643E+03 0.16588E-03 -0.64593E-03 3120 0.208E-01 0.330E-01
DAV: 12 -0.847214004228E+03 -0.15006E-02 -0.70310E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847217428170E+03 -0.34239E-02 -0.43595E-03 3201 0.209E-01 0.135E-01
DAV: 14 -0.847221442502E+03 -0.40143E-02 -0.27876E-03 3120 0.137E-01 0.937E-02
DAV: 15 -0.847226381486E+03 -0.49390E-02 -0.12348E-03 3048 0.873E-02 0.362E-02
DAV: 16 -0.847228567181E+03 -0.21857E-02 -0.40366E-04 3156 0.475E-02 0.367E-02
DAV: 17 -0.847229606372E+03 -0.10392E-02 -0.18823E-04 3084 0.330E-02 0.248E-02
DAV: 18 -0.847230346733E+03 -0.74036E-03 -0.27499E-05 2364 0.183E-02 0.133E-02
DAV: 19 -0.847230895562E+03 -0.54883E-03 -0.39364E-05 2688 0.208E-02 0.727E-03
DAV: 20 -0.847230993425E+03 -0.97863E-04 -0.32401E-05 2688 0.146E-02 0.684E-03
DAV: 21 -0.847231025420E+03 -0.31995E-04 -0.34860E-06 2004 0.434E-03 0.594E-03
DAV: 22 -0.847231044521E+03 -0.19101E-04 -0.20087E-06 1995 0.330E-03 0.281E-03
DAV: 23 -0.847231053187E+03 -0.86667E-05 -0.15830E-06 1977 0.305E-03
1 F= -.84723105E+03 E0= -.84723492E+03 d E =0.115958E-01