iterations/neb0_image05_iter83_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 0.422718676286E+04 0.42272E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428523722819E+03 -0.46557E+04 -0.45590E+04 3366 0.329E+02
DAV: 3 -0.942456050408E+03 -0.51393E+03 -0.51170E+03 3120 0.117E+02
DAV: 4 -0.954769446059E+03 -0.12313E+02 -0.12267E+02 3192 0.196E+01
DAV: 5 -0.955175119737E+03 -0.40567E+00 -0.40515E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847218937202E+03 0.10796E+03 -0.46953E+02 3066 0.347E+01 0.375E+01
DAV: 7 -0.846728015580E+03 0.49092E+00 -0.14795E+01 3543 0.618E+00 0.146E+01
DAV: 8 -0.846420680667E+03 0.30733E+00 -0.12741E+00 3804 0.343E+00 0.632E+00
DAV: 9 -0.846294841048E+03 0.12584E+00 -0.10200E+00 3660 0.284E+00 0.167E+00
DAV: 10 -0.846278500925E+03 0.16340E-01 -0.32127E-01 3138 0.129E+00 0.114E+00
DAV: 11 -0.846268139439E+03 0.10361E-01 -0.51296E-02 3372 0.641E-01 0.873E-01
DAV: 12 -0.846254255427E+03 0.13884E-01 -0.17272E-02 3228 0.413E-01 0.503E-01
DAV: 13 -0.846232278802E+03 0.21977E-01 0.18968E-03 4029 0.651E-01 0.440E-01
DAV: 14 -0.846228518090E+03 0.37607E-02 -0.28486E-02 3255 0.423E-01 0.492E-01
DAV: 15 -0.846227261941E+03 0.12561E-02 -0.13693E-02 3408 0.282E-01 0.346E-01
DAV: 16 -0.846226393509E+03 0.86843E-03 -0.91417E-03 3120 0.422E-01 0.366E-01
DAV: 17 -0.846226982154E+03 -0.58864E-03 -0.78782E-03 3246 0.275E-01 0.322E-01
DAV: 18 -0.846226251961E+03 0.73019E-03 -0.54549E-03 3129 0.151E-01 0.135E-01
DAV: 19 -0.846228380678E+03 -0.21287E-02 -0.15679E-03 3057 0.108E-01 0.935E-02
DAV: 20 -0.846232171170E+03 -0.37905E-02 -0.20737E-03 3147 0.151E-01 0.110E-01
DAV: 21 -0.846234125199E+03 -0.19540E-02 -0.13624E-03 3084 0.123E-01 0.653E-02
DAV: 22 -0.846234993595E+03 -0.86840E-03 -0.76085E-04 3255 0.802E-02 0.104E-01
DAV: 23 -0.846235911722E+03 -0.91813E-03 -0.25990E-04 3075 0.354E-02 0.112E-01
DAV: 24 -0.846236705435E+03 -0.79371E-03 -0.95716E-05 2922 0.296E-02 0.809E-02
DAV: 25 -0.846237114231E+03 -0.40880E-03 -0.77236E-05 2976 0.323E-02 0.461E-02
DAV: 26 -0.846237368424E+03 -0.25419E-03 -0.77576E-05 2778 0.239E-02 0.137E-02
DAV: 27 -0.846237490911E+03 -0.12249E-03 -0.15222E-05 2031 0.121E-02 0.781E-03
DAV: 28 -0.846237601748E+03 -0.11084E-03 -0.18051E-05 2004 0.141E-02 0.174E-02
DAV: 29 -0.846237644364E+03 -0.42616E-04 -0.12391E-05 1986 0.910E-03 0.102E-02
DAV: 30 -0.846237661218E+03 -0.16854E-04 -0.35273E-06 1977 0.552E-03 0.643E-03
DAV: 31 -0.846237666088E+03 -0.48695E-05 -0.26636E-06 2022 0.344E-03
1 F= -.84623767E+03 E0= -.84628386E+03 d E =0.138569E+00