iterations/neb0_image01_iter43_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 0.423175625925E+04 0.42318E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430729534023E+03 -0.46625E+04 -0.45595E+04 3360 0.329E+02
DAV: 3 -0.943524071944E+03 -0.51279E+03 -0.51059E+03 3120 0.117E+02
DAV: 4 -0.955733547529E+03 -0.12209E+02 -0.12164E+02 3183 0.195E+01
DAV: 5 -0.956135083632E+03 -0.40154E+00 -0.40100E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848033405047E+03 0.10810E+03 -0.47113E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847566148049E+03 0.46726E+00 -0.14396E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847230153302E+03 0.33599E+00 -0.95794E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847185168940E+03 0.44984E-01 -0.40939E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847191748567E+03 -0.65796E-02 -0.71337E-02 3129 0.598E-01 0.589E-01
DAV: 11 -0.847191604099E+03 0.14447E-03 -0.64998E-03 3120 0.207E-01 0.334E-01
DAV: 12 -0.847193076608E+03 -0.14725E-02 -0.70793E-03 3048 0.243E-01 0.118E-01
DAV: 13 -0.847196447656E+03 -0.33710E-02 -0.42979E-03 3210 0.208E-01 0.135E-01
DAV: 14 -0.847200394952E+03 -0.39473E-02 -0.28202E-03 3102 0.139E-01 0.943E-02
DAV: 15 -0.847205201935E+03 -0.48070E-02 -0.11799E-03 3066 0.861E-02 0.349E-02
DAV: 16 -0.847207502547E+03 -0.23006E-02 -0.42923E-04 3120 0.480E-02 0.368E-02
DAV: 17 -0.847208569540E+03 -0.10670E-02 -0.18803E-04 3084 0.337E-02 0.244E-02
DAV: 18 -0.847209290687E+03 -0.72115E-03 -0.28267E-05 2391 0.182E-02 0.134E-02
DAV: 19 -0.847209840389E+03 -0.54970E-03 -0.38106E-05 2661 0.205E-02 0.734E-03
DAV: 20 -0.847209937560E+03 -0.97171E-04 -0.31743E-05 2688 0.144E-02 0.656E-03
DAV: 21 -0.847209972801E+03 -0.35241E-04 -0.33505E-06 1995 0.442E-03 0.583E-03
DAV: 22 -0.847209992612E+03 -0.19811E-04 -0.20364E-06 1995 0.348E-03 0.274E-03
DAV: 23 -0.847210000319E+03 -0.77070E-05 -0.16123E-06 1995 0.306E-03
1 F= -.84721000E+03 E0= -.84721387E+03 d E =0.115958E-01