iterations/neb0_image09_iter21_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 0.423577193947E+04 0.42358E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.426582536454E+03 -0.46624E+04 -0.45618E+04 3357 0.329E+02
DAV: 3 -0.942771700587E+03 -0.51619E+03 -0.51400E+03 3120 0.118E+02
DAV: 4 -0.955147291125E+03 -0.12376E+02 -0.12330E+02 3183 0.197E+01
DAV: 5 -0.955554622089E+03 -0.40733E+00 -0.40678E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.847570271848E+03 0.10798E+03 -0.47149E+02 3048 0.347E+01 0.376E+01
DAV: 7 -0.847020798103E+03 0.54947E+00 -0.14676E+01 3516 0.624E+00 0.147E+01
DAV: 8 -0.846684172325E+03 0.33663E+00 -0.18273E+00 3273 0.358E+00 0.612E+00
DAV: 9 -0.846606002062E+03 0.78170E-01 -0.75823E-01 3426 0.226E+00 0.145E+00
DAV: 10 -0.846590213022E+03 0.15789E-01 -0.14953E-01 3354 0.103E+00 0.127E+00
DAV: 11 -0.846571547991E+03 0.18665E-01 -0.35386E-02 3588 0.632E-01 0.981E-01
DAV: 12 -0.846550893449E+03 0.20655E-01 -0.44093E-02 4083 0.919E-01 0.122E+00
DAV: 13 -0.846532640816E+03 0.18253E-01 -0.33143E-02 3651 0.553E-01 0.525E-01
DAV: 14 -0.846529783740E+03 0.28571E-02 -0.24341E-02 3408 0.352E-01 0.347E-01
DAV: 15 -0.846526317789E+03 0.34660E-02 -0.76320E-03 3327 0.280E-01 0.212E-01
DAV: 16 -0.846525311733E+03 0.10061E-02 -0.64859E-03 3138 0.338E-01 0.186E-01
DAV: 17 -0.846527625393E+03 -0.23137E-02 -0.18023E-02 3246 0.245E-01 0.380E-01
DAV: 18 -0.846526994297E+03 0.63110E-03 -0.12939E-02 3138 0.277E-01 0.197E-01
DAV: 19 -0.846528331609E+03 -0.13373E-02 -0.38602E-03 3075 0.142E-01 0.108E-01
DAV: 20 -0.846531340724E+03 -0.30091E-02 -0.21754E-03 3039 0.112E-01 0.104E-01
DAV: 21 -0.846534009545E+03 -0.26688E-02 -0.14996E-03 3183 0.110E-01 0.746E-02
DAV: 22 -0.846536455414E+03 -0.24459E-02 -0.62417E-04 3084 0.559E-02 0.918E-02
DAV: 23 -0.846537193405E+03 -0.73799E-03 -0.24984E-04 3300 0.451E-02 0.255E-02
DAV: 24 -0.846537999166E+03 -0.80576E-03 -0.13380E-04 3003 0.297E-02 0.206E-02
DAV: 25 -0.846538329097E+03 -0.32993E-03 -0.34120E-05 2139 0.154E-02 0.110E-02
DAV: 26 -0.846538625359E+03 -0.29626E-03 -0.26877E-05 2121 0.163E-02 0.949E-03
DAV: 27 -0.846538730219E+03 -0.10486E-03 -0.11167E-05 1986 0.777E-03 0.634E-03
DAV: 28 -0.846538754686E+03 -0.24467E-04 -0.50549E-06 2004 0.590E-03 0.345E-03
DAV: 29 -0.846538782618E+03 -0.27933E-04 -0.32143E-06 1959 0.461E-03 0.391E-03
DAV: 30 -0.846538794059E+03 -0.11441E-04 -0.15331E-06 1986 0.318E-03 0.208E-03
DAV: 31 -0.846538797449E+03 -0.33899E-05 -0.11241E-06 1986 0.245E-03
1 F= -.84653880E+03 E0= -.84658769E+03 d E =0.146668E+00