iterations/neb0_image02_iter78_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 0.423492265603E+04 0.42349E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430297559721E+03 -0.46652E+04 -0.45634E+04 3357 0.329E+02
DAV: 3 -0.943378672922E+03 -0.51308E+03 -0.51087E+03 3120 0.117E+02
DAV: 4 -0.955591538433E+03 -0.12213E+02 -0.12167E+02 3183 0.195E+01
DAV: 5 -0.955992705652E+03 -0.40117E+00 -0.40062E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847980713244E+03 0.10801E+03 -0.47044E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847510262024E+03 0.47045E+00 -0.14401E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847172417851E+03 0.33784E+00 -0.95855E-01 3156 0.236E+00 0.592E+00
DAV: 9 -0.847125061881E+03 0.47356E-01 -0.40813E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847131491745E+03 -0.64299E-02 -0.71967E-02 3093 0.602E-01 0.593E-01
DAV: 11 -0.847131388214E+03 0.10353E-03 -0.66829E-03 3120 0.209E-01 0.335E-01
DAV: 12 -0.847132844531E+03 -0.14563E-02 -0.69806E-03 3030 0.240E-01 0.118E-01
DAV: 13 -0.847136483603E+03 -0.36391E-02 -0.44455E-03 3219 0.210E-01 0.135E-01
DAV: 14 -0.847140785469E+03 -0.43019E-02 -0.29109E-03 3111 0.141E-01 0.934E-02
DAV: 15 -0.847145621778E+03 -0.48363E-02 -0.11625E-03 3111 0.843E-02 0.343E-02
DAV: 16 -0.847147981153E+03 -0.23594E-02 -0.41761E-04 3102 0.477E-02 0.365E-02
DAV: 17 -0.847149067600E+03 -0.10864E-02 -0.19601E-04 3084 0.344E-02 0.248E-02
DAV: 18 -0.847149799499E+03 -0.73190E-03 -0.29891E-05 2445 0.191E-02 0.132E-02
DAV: 19 -0.847150345611E+03 -0.54611E-03 -0.38241E-05 2688 0.207E-02 0.696E-03
DAV: 20 -0.847150454358E+03 -0.10875E-03 -0.30923E-05 2652 0.145E-02 0.657E-03
DAV: 21 -0.847150488651E+03 -0.34293E-04 -0.35376E-06 2004 0.441E-03 0.583E-03
DAV: 22 -0.847150507649E+03 -0.18998E-04 -0.19579E-06 1986 0.324E-03 0.273E-03
DAV: 23 -0.847150516072E+03 -0.84233E-05 -0.15750E-06 1995 0.304E-03
1 F= -.84715052E+03 E0= -.84715438E+03 d E =0.115958E-01