iterations/neb0_image08_iter16_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 0.423167014362E+04 0.42317E+04 -0.23854E+05 2892 0.117E+03
DAV: 2 -0.427437536425E+03 -0.46591E+04 -0.45601E+04 3360 0.329E+02
DAV: 3 -0.942188233981E+03 -0.51475E+03 -0.51249E+03 3120 0.118E+02
DAV: 4 -0.954494063419E+03 -0.12306E+02 -0.12259E+02 3183 0.196E+01
DAV: 5 -0.954897940849E+03 -0.40388E+00 -0.40330E+00 3183 0.321E+00 0.810E+01
DAV: 6 -0.847006000254E+03 0.10789E+03 -0.47029E+02 3057 0.346E+01 0.375E+01
DAV: 7 -0.846496634318E+03 0.50937E+00 -0.14485E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846175136296E+03 0.32150E+00 -0.10482E+00 3543 0.314E+00 0.627E+00
DAV: 9 -0.846035032172E+03 0.14010E+00 -0.83741E-01 3723 0.274E+00 0.166E+00
DAV: 10 -0.845998790773E+03 0.36241E-01 -0.20092E-01 3210 0.106E+00 0.134E+00
DAV: 11 -0.845982557229E+03 0.16234E-01 -0.52350E-02 3102 0.508E-01 0.104E+00
DAV: 12 -0.845985726809E+03 -0.31696E-02 -0.11430E-01 3750 0.624E-01 0.113E+00
DAV: 13 -0.845965564237E+03 0.20163E-01 -0.27772E-02 3426 0.486E-01 0.727E-01
DAV: 14 -0.845976098974E+03 -0.10535E-01 -0.18734E-01 3849 0.553E-01 0.173E+00
DAV: 15 -0.845955952469E+03 0.20147E-01 -0.19676E-02 3795 0.456E-01 0.565E-01
DAV: 16 -0.845957490902E+03 -0.15384E-02 -0.10985E-02 3048 0.194E-01 0.252E-01
DAV: 17 -0.845957791283E+03 -0.30038E-03 -0.71032E-03 3066 0.152E-01 0.261E-01
DAV: 18 -0.845959102534E+03 -0.13113E-02 -0.18452E-03 3156 0.123E-01 0.255E-01
DAV: 19 -0.845962737572E+03 -0.36350E-02 -0.19466E-03 3075 0.138E-01 0.253E-01
DAV: 20 -0.845965096079E+03 -0.23585E-02 -0.25496E-03 3210 0.918E-02 0.744E-02
DAV: 21 -0.845967241682E+03 -0.21456E-02 -0.47370E-04 3075 0.551E-02 0.567E-02
DAV: 22 -0.845969105126E+03 -0.18634E-02 -0.28286E-04 3084 0.402E-02 0.506E-02
DAV: 23 -0.845969985300E+03 -0.88017E-03 -0.18462E-04 3030 0.262E-02 0.284E-02
DAV: 24 -0.845970854643E+03 -0.86934E-03 -0.65459E-05 2886 0.188E-02 0.181E-02
DAV: 25 -0.845971267294E+03 -0.41265E-03 -0.39821E-05 2463 0.165E-02 0.140E-02
DAV: 26 -0.845971402638E+03 -0.13534E-03 -0.11916E-05 1977 0.120E-02 0.109E-02
DAV: 27 -0.845971489873E+03 -0.87235E-04 -0.99754E-06 1959 0.790E-03 0.108E-02
DAV: 28 -0.845971541965E+03 -0.52092E-04 -0.91824E-06 1959 0.758E-03 0.506E-03
DAV: 29 -0.845971552530E+03 -0.10564E-04 -0.38430E-06 2004 0.425E-03 0.839E-03
DAV: 30 -0.845971556371E+03 -0.38413E-05 -0.12162E-06 1977 0.206E-03
1 F= -.84597156E+03 E0= -.84602152E+03 d E =0.149905E+00